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STOCK3S-94660,,, :Molecular Weight481.34022 [g/mol]Molecular Formula

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摘 要:STOCK3S-94660,,, :Molecular Weight481.34022 [g/mol]Molecular FormulaC18H13BrN2O5S2XLogP2.7H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count4Exact Mass479.944926MonoIsotopic Mass479.944926Topological Polar Surface Area87.5Heavy Atom Count28Formal Ch
[Synonyms]
STOCK3S-94660


Properties Computed from Structure:Molecular Weight481.34022 [g/mol]Molecular FormulaC18H13BrN2O5S2XLogP2.7H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count4Exact Mass479.944926MonoIsotopic Mass479.944926Topological Polar Surface Area87.5Heavy Atom Count28Formal Charge0Complexity756Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [2-bromo-6-methoxy-4-[(E)-(1-oxo-[1,3]thiazolo[3,
2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
Canonical SMILES: COC1=C(C(=CC(=C1)C=C2C(=O)N3C4=CC=CC=C4N=C3S2)Br)OS(=O)(=O)C
Isomeric SMILES: COC1=C(C(=CC(=C1)\C=C\2/C(=O)N3C4=CC=CC=C4N=C3S2)Br)OS(=O)(=O)C
InChI: InChI=1/C18H13BrN2O5S2/c1-25-14-8-10(7-11(19)16(14)26-28(2,
23)24)9-15-17(22)21-13-6-4-3-5-12(13)20-18(21)27-15/h3-9H,1-2H3/b15-9+


Compound Info:CID: 2176276  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 140 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 47158170 - External ID: 2176276

Substance Vendors: 1 Link
   Ambinter ( 1 )
SID: 28368992 - External ID: STOCK3S-94660

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2176276Molecular Weight481.34022 [g/mol]Molecular FormulaC18H13BrN2O5S2XLogP2.7H-Bond Donor0H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
STOCK3S-94660,,,   :Molecular Weight481.34022 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight481.34022 [g/mol]
Molecular FormulaC18H13BrN2O5S2
XLogP2.7
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass479.944926
MonoIsotopic Mass479.944926
Topological Polar Surface Area87.5
Heavy Atom Count28
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-bromo-6-methoxy-4-[(E)-(1-oxo-[1,3]thiazolo[3,
2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
Canonical SMILES: COC1=C(C(=CC(=C1)C=C2C(=O)N3C4=CC=CC=C4N=C3S2)Br)OS(=O)(=O)C
Isomeric SMILES: COC1=C(C(=CC(=C1)\C=C\2/C(=O)N3C4=CC=CC=C4N=C3S2)Br)OS(=O)(=O)C
InChI: InChI=1/C18H13BrN2O5S2/c1-25-14-8-10(7-11(19)16(14)26-28(2,
23)24)9-15-17(22)21-13-6-4-3-5-12(13)20-18(21)27-15/h3-9H,1-2H3/b15-9+

 
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