2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid

C21H13Cl3N2O4S — CID 17114395

IUPAC2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C21H13Cl3N2O4S/c22-12-7-11(8-13(23)9-12)18-5-2-15(30-18)3-6-19(27)26-21(31)25-14-1-4-16(20(28)29)17(24)10-14/h1-10H,(H,28,29)(H2,25,26,27,31)/b6-3+
InChIKeyXAPDTXWRMBZBQA-ZZXKWVIFSA-N
MW495.77 g/mol
LogP6.13
Rot. Bonds5

About 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid

2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid (PubChem CID 17114395) has the molecular formula C21H13Cl3N2O4S and a molecular weight of 495.77 g/mol. Its IUPAC name is 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
PubChem CID17114395
Molecular FormulaC21H13Cl3N2O4S
Molecular Weight495.77 g/mol
Exact Mass493.97
IUPAC Name2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C21H13Cl3N2O4S/c22-12-7-11(8-13(23)9-12)18-5-2-15(30-18)3-6-19(27)26-21(31)25-14-1-4-16(20(28)29)17(24)10-14/h1-10H,(H,28,29)(H2,25,26,27,31)/b6-3+
InChIKeyXAPDTXWRMBZBQA-ZZXKWVIFSA-N
XLogP6.13
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.77
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317591
2-chloro-5-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17113954
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316670
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 17114381
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide
CID 17315703
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669
(E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315618
(E)-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315767

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid (CID 17114395) is 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid?
The InChIKey is XAPDTXWRMBZBQA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H13Cl3N2O4S/c22-12-7-11(8-13(23)9-12)18-5-2-15(30-18)3-6-19(27)26-21(31)25-14-1-4-16(20(28)29)17(24)10-14/h1-10H,(H,28,29)(H2,25,26,27,31)/b6-3+.
What are the key properties of 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid?
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid has a molecular weight of 495.77 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 17114395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).