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STK091488,ZINC00881826,BAS 02819364,AG-690/15430224,2-[3-(3-Bromo-4-me

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摘 要:STK091488,ZINC00881826,BAS 02819364,AG-690/15430224,2-[3-(3-Bromo-4-methoxy-benzoyl)-thioureido]-benzoic acid methyl ester, methyl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoate,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC=C2C(=O)
[Synonyms]
STK091488
ZINC00881826
BAS 02819364
AG-690/15430224
2-[3-(3-Bromo-4-methoxy-benzoyl)-thioureido]-benzoic acid methyl ester

[Structure]
STK091488,ZINC00881826,BAS 02819364,AG-690/15430224,2-[3-(3-Bromo-4-me

[ Properties Computed from Structure]
Molecular Weight423.281 [g/mol]
Molecular FormulaC17H15BrN2O4S
XLogP4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count8
Exact Mass421.99359
MonoIsotopic Mass421.99359
Topological Polar Surface Area76.7
Heavy Atom Count25
Formal Charge0
Complexity505
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-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoate
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC=C2C(=O)OC)Br
InChI: InChI=1/C17H15BrN2O4S/c1-23-14-8-7-10(9-12(14)18)15(21)20-17(25)19-13-6-
4-3-5-11(13)16(22)24-2/h3-9H,1-2H3,(H2,19,20,21,25)/f/h19-20H

 
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