4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C24H19N3O8S — CID 18896527

IUPAC4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1
InChIInChI=1S/C24H19N3O8S/c1-13-5-7-16(27(34)35)11-20(13)26-21(28)12-36-17-4-2-3-15(10-17)25-22(29)18-8-6-14(23(30)31)9-19(18)24(32)33/h2-11H,12H2,1H3,(H,25,29)(H,26,28)(H,30,31)(H,32,33)
InChIKeyBEJIXNOFANHNIA-UHFFFAOYSA-N
MW509.50 g/mol
LogP4.28
Rot. Bonds9

About 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896527) has the molecular formula C24H19N3O8S and a molecular weight of 509.50 g/mol. Its IUPAC name is 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18896527
Molecular FormulaC24H19N3O8S
Molecular Weight509.50 g/mol
Exact Mass509.09
IUPAC Name4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1
InChIInChI=1S/C24H19N3O8S/c1-13-5-7-16(27(34)35)11-20(13)26-21(28)12-36-17-4-2-3-15(10-17)25-22(29)18-8-6-14(23(30)31)9-19(18)24(32)33/h2-11H,12H2,1H3,(H,25,29)(H,26,28)(H,30,31)(H,32,33)
InChIKeyBEJIXNOFANHNIA-UHFFFAOYSA-N
XLogP4.28
TPSA175.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906235
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904507
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906828
4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896492
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638
2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780298
3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18907980
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896527) is 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1.
What is the InChIKey of 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BEJIXNOFANHNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O8S/c1-13-5-7-16(27(34)35)11-20(13)26-21(28)12-36-17-4-2-3-15(10-17)25-22(29)18-8-6-14(23(30)31)9-19(18)24(32)33/h2-11H,12H2,1H3,(H,25,29)(H,26,28)(H,30,31)(H,32,33).
What are the key properties of 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 509.50 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).