T0510-4691,,, Properties Computed from Structure:Molecular Weight531

[Synonyms]
T0510-4691


Properties Computed from Structure:Molecular Weight531.62266 [g/mol]Molecular FormulaC29H29N3O5SXLogP4.8H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count9Tautomer Count2Exact Mass531.182792MonoIsotopic Mass531.182792Topological Polar Surface Area89.5Heavy Atom Count38Formal Charge0Complexity877Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-(2,5-dimethoxyphenyl)-2-[(4Z)-1-(3,
5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]
sulfanylacetamide
Canonical SMILES: CC1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)OC)N=C2SCC(=O)NC4=C(C=CC(=C4)OC)
OC)C
Isomeric SMILES: CC1=CC(=CC(=C1)N2C(=O)/C(=C/C3=CC=C(C=C3)OC)/N=C2SCC(=O)NC4=C(C=CC(=C4)
OC)OC)C
InChI: InChI=1/C29H29N3O5S/c1-18-12-19(2)14-21(13-18)32-28(34)25(15-20-6-8-22
(35-3)9-7-20)31-29(32)38-17-27(33)30-24-16-23(36-4)10-11-26(24)37-5/h6-
16H,17H2,1-5H3,(H,30,33)/b25-15-/f/h30H


Compound Info:CID: 2379171  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 30 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9330144 - External ID: 2379171

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 25099607 - External ID: T0510-4691
   ChemSpider ( 1 )
SID: 30587843 - External ID: 1777279

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2379171Molecular Weight531.62266 [g/mol]Molecular FormulaC29H29N3O5SXLogP4.8H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]

[ Properties Computed from Structure]

Molecular Weight	531.62266 [g/mol]
Molecular Formula	C29H29N3O5S
XLogP	4.8
H-Bond Donor	1
H-Bond Acceptor	6
Rotatable Bond Count	9
Tautomer Count	2
Exact Mass	531.182792
MonoIsotopic Mass	531.182792
Topological Polar Surface Area	89.5
Heavy Atom Count	38
Formal Charge	0
Complexity	877
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	1
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: N-(2,5-dimethoxyphenyl)-2-[(4Z)-1-(3,
5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]
sulfanylacetamide
Canonical SMILES: CC1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)OC)N=C2SCC(=O)NC4=C(C=CC(=C4)OC)
OC)C
Isomeric SMILES: CC1=CC(=CC(=C1)N2C(=O)/C(=C/C3=CC=C(C=C3)OC)/N=C2SCC(=O)NC4=C(C=CC(=C4)
OC)OC)C
InChI: InChI=1/C29H29N3O5S/c1-18-12-19(2)14-21(13-18)32-28(34)25(15-20-6-8-22
(35-3)9-7-20)31-29(32)38-17-27(33)30-24-16-23(36-4)10-11-26(24)37-5/h6-
16H,17H2,1-5H3,(H,30,33)/b25-15-/f/h30H