4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid

C17H12ClN3O5S — CID 2939970

IUPAC4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H12ClN3O5S/c18-13-6-5-11(16(23)24)9-14(13)19-17(27)20-15(22)7-4-10-2-1-3-12(8-10)21(25)26/h1-9H,(H,23,24)(H2,19,20,22,27)
InChIKeyFVENUUMMAXEEOU-UHFFFAOYSA-N
MW405.82 g/mol
LogP3.47
Rot. Bonds5

About 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid

4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid (PubChem CID 2939970) has the molecular formula C17H12ClN3O5S and a molecular weight of 405.82 g/mol. Its IUPAC name is 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
PubChem CID2939970
Molecular FormulaC17H12ClN3O5S
Molecular Weight405.82 g/mol
Exact Mass405.02
IUPAC Name4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H12ClN3O5S/c18-13-6-5-11(16(23)24)9-14(13)19-17(27)20-15(22)7-4-10-2-1-3-12(8-10)21(25)26/h1-9H,(H,23,24)(H2,19,20,22,27)
InChIKeyFVENUUMMAXEEOU-UHFFFAOYSA-N
XLogP3.47
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2904522
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 3286533
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103598612
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid (CID 2939970) is 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid is O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The InChIKey is FVENUUMMAXEEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O5S/c18-13-6-5-11(16(23)24)9-14(13)19-17(27)20-15(22)7-4-10-2-1-3-12(8-10)21(25)26/h1-9H,(H,23,24)(H2,19,20,22,27).
What are the key properties of 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid has a molecular weight of 405.82 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 2939970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).