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MLS000058703,ZINC02618645,SMR000067239,T5258118, 4-(1,,3-benzothiazol-

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摘 要:MLS000058703,ZINC02618645,SMR000067239,T5258118, 4-(1,,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-,one,Canonical SMILES: C1CN(CCN1C(=O)CCCC2=NC3=CC=CC=C3S2)S(=O)(=O)C4=CC=CS4,InChI: InChI=1/C19H21N3O3S3/c23-18(8-3-7-17-20-1
[Synonyms]
MLS000058703
ZINC02618645
SMR000067239
T5258118

[Structure]
MLS000058703,ZINC02618645,SMR000067239,T5258118, 4-(1,,3-benzothiazol-

[ Properties Computed from Structure]
Molecular Weight435.58334 [g/mol]
Molecular FormulaC19H21N3O3S3
XLogP1.2
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass435.074504
MonoIsotopic Mass435.074504
Topological Polar Surface Area70.6
Heavy Atom Count28
Formal Charge0
Complexity647
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-(1,
3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)butan-1-
one
Canonical SMILES: C1CN(CCN1C(=O)CCCC2=NC3=CC=CC=C3S2)S(=O)(=O)C4=CC=CS4
InChI: InChI=1/C19H21N3O3S3/c23-18(8-3-7-17-20-15-5-1-2-6-16(15)27-17)21-10-12-
22(13-11-21)28(24,25)19-9-4-14-26-19/h1-2,4-6,9,14H,3,7-8,10-13H2

 
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