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ZINC00911977,BAS 03422306,2-(Toluene-4-sulfonylamino)-benzothiazole-6-

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摘 要:ZINC00911977,BAS 03422306,2-(Toluene-4-sulfonylamino)-benzothiazole-6-carboxylic acid methyl ester, methyl 2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazole-6-carboxylate,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)OC,InChI:
[Synonyms]
ZINC00911977
BAS 03422306
2-(Toluene-4-sulfonylamino)-benzothiazole-6-carboxylic acid methyl ester

[Structure]
ZINC00911977,BAS 03422306,2-(Toluene-4-sulfonylamino)-benzothiazole-6-

[ Properties Computed from Structure]
Molecular Weight362.42336 [g/mol]
Molecular FormulaC16H14N2O4S2
XLogP3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count3
Exact Mass362.039498
MonoIsotopic Mass362.039498
Topological Polar Surface Area85.4
Heavy Atom Count24
Formal Charge0
Complexity555
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: methyl 2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazole-6-carboxylate
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)OC
InChI: InChI=1/C16H14N2O4S2/c1-10-3-6-12(7-4-10)24(20,
21)18-16-17-13-8-5-11(15(19)22-2)9-14(13)23-16/h3-9H,1-2H3,(H,17,
18)/f/h18H

 
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