3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid

C17H11Cl2N3O5S — CID 3286533

IUPAC3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C17H11Cl2N3O5S/c18-10-7-12(16(24)25)15(13(19)8-10)21-17(28)20-14(23)5-4-9-2-1-3-11(6-9)22(26)27/h1-8H,(H,24,25)(H2,20,21,23,28)
InChIKeyPRQPCAWXDVFROV-UHFFFAOYSA-N
MW440.26 g/mol
LogP4.13
Rot. Bonds5

About 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid

3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid (PubChem CID 3286533) has the molecular formula C17H11Cl2N3O5S and a molecular weight of 440.26 g/mol. Its IUPAC name is 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
PubChem CID3286533
Molecular FormulaC17H11Cl2N3O5S
Molecular Weight440.26 g/mol
Exact Mass438.98
IUPAC Name3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C17H11Cl2N3O5S/c18-10-7-12(16(24)25)15(13(19)8-10)21-17(28)20-14(23)5-4-9-2-1-3-11(6-9)22(26)27/h1-8H,(H,24,25)(H2,20,21,23,28)
InChIKeyPRQPCAWXDVFROV-UHFFFAOYSA-N
XLogP4.13
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 54.13
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-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 2939970
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290456
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2904522
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
(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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid (CID 3286533) is 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid is O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The InChIKey is PRQPCAWXDVFROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O5S/c18-10-7-12(16(24)25)15(13(19)8-10)21-17(28)20-14(23)5-4-9-2-1-3-11(6-9)22(26)27/h1-8H,(H,24,25)(H2,20,21,23,28).
What are the key properties of 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid has a molecular weight of 440.26 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 3286533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).