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2-chloro-5-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoic acid

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摘 要: 2-chloro-5-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoic acid,Canonical SMILES: CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)Cl)C(=O)O)Cl,InChI: InChI=1/C17H14Cl2N2O4S/c1-2-25-14-6-3-9(7-13(14)19)15(22)21-17(26)20-10-,4-5-12(18)11(8-10)16(23)2
[Synonyms]

[Structure]
 2-chloro-5-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoic acid

[ Properties Computed from Structure]
Molecular Weight413.27506 [g/mol]
Molecular FormulaC17H14Cl2N2O4S
XLogP4.4
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count5
Exact Mass412.005133
MonoIsotopic Mass412.005133
Topological Polar Surface Area87.7
Heavy Atom Count26
Formal Charge0
Complexity537
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: 2-chloro-5-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoic acid
Canonical SMILES: CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)Cl)C(=O)O)Cl
InChI: InChI=1/C17H14Cl2N2O4S/c1-2-25-14-6-3-9(7-13(14)19)15(22)21-17(26)20-10-
4-5-12(18)11(8-10)16(23)24/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,
26)/f/h20-21,23H

 
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