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STK173193,ZINC02983599, N-[[5-(1,,3-benzothiazol-2-yl)-2-chlorophenyl]

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摘 要:STK173193,ZINC02983599, N-[[5-(1,,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide,Canonical SMILES: CCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4S3)Cl,InChI: InChI=1/C24H20ClN3O2S2/c1-2-13-30-17-10-7-15(8-11-17)22(2
[Synonyms]
STK173193
ZINC02983599

[Structure]
STK173193,ZINC02983599, N-[[5-(1,,3-benzothiazol-2-yl)-2-chlorophenyl]

[ Properties Computed from Structure]
Molecular Weight482.0175 [g/mol]
Molecular FormulaC24H20ClN3O2S2
XLogP5.9
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count5
Exact Mass481.068546
MonoIsotopic Mass481.068546
Topological Polar Surface Area63.3
Heavy Atom Count32
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: N-[[5-(1,
3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propoxybenzamide
Canonical SMILES: CCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4S3)Cl
InChI: InChI=1/C24H20ClN3O2S2/c1-2-13-30-17-10-7-15(8-11-17)22(29)28-24(31)27-
20-14-16(9-12-18(20)25)23-26-19-5-3-4-6-21(19)32-23/h3-12,14H,2,13H2,
1H3,(H2,27,28,29,31)/f/h27-28H

 
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