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MLS000676433,STOCK3S-68271,SMR000298988,3-[({[5-(4-chlorophenyl)-2-fur

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摘 要:MLS000676433,STOCK3S-68271,SMR000298988,3-[({[5-(4-chlorophenyl)-2-furoyl]amino}carbonothioyl)amino]-4-methoxybenzoic acid, 3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]-4-,methoxybenzoic acid,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)O)NC(
[Synonyms]
MLS000676433
STOCK3S-68271
SMR000298988
3-[({[5-(4-chlorophenyl)-2-furoyl]amino}carbonothioyl)amino]-4-methoxybenzoic acid

[Structure]
MLS000676433,STOCK3S-68271,SMR000298988,3-[({[5-(4-chlorophenyl)-2-fur

[ Properties Computed from Structure]
Molecular Weight430.8615 [g/mol]
Molecular FormulaC20H15ClN2O5S
XLogP4
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count5
Exact Mass430.03902
MonoIsotopic Mass430.03902
Topological Polar Surface Area101
Heavy Atom Count29
Formal Charge0
Complexity614
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: 3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]-4-
methoxybenzoic acid
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl
InChI: InChI=1/C20H15ClN2O5S/c1-27-16-7-4-12(19(25)26)10-14(16)22-20(29)23-18
(24)17-9-8-15(28-17)11-2-5-13(21)6-3-11/h2-10H,1H3,(H,25,26)(H2,22,23,
24,29)/f/h22-23,25H

 
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