2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid

C17H12Cl2N2O3S — CID 4508044

IUPAC2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H12Cl2N2O3S/c18-11-7-5-10(13(19)9-11)6-8-15(22)21-17(25)20-14-4-2-1-3-12(14)16(23)24/h1-9H,(H,23,24)(H2,20,21,22,25)
InChIKeyMKTDFWMEOPZGJT-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.22
Rot. Bonds4

About 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid

2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid (PubChem CID 4508044) has the molecular formula C17H12Cl2N2O3S and a molecular weight of 395.27 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
PubChem CID4508044
Molecular FormulaC17H12Cl2N2O3S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Name2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H12Cl2N2O3S/c18-11-7-5-10(13(19)9-11)6-8-15(22)21-17(25)20-14-4-2-1-3-12(14)16(23)24/h1-9H,(H,23,24)(H2,20,21,22,25)
InChIKeyMKTDFWMEOPZGJT-UHFFFAOYSA-N
XLogP4.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid
CID 6294188
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6133746
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-phenylbenzamide
CID 4508292
3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 1344675
(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17115431
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4938046
2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133623
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152083
3-(2,4-dichlorophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1318837
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133625
(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6126200

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid (CID 4508044) is 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid is O=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The InChIKey is MKTDFWMEOPZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3S/c18-11-7-5-10(13(19)9-11)6-8-15(22)21-17(25)20-14-4-2-1-3-12(14)16(23)24/h1-9H,(H,23,24)(H2,20,21,22,25).
What are the key properties of 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid has a molecular weight of 395.27 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 4508044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).