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

C23H16Cl2N2O6S — CID 18896492

IUPAC4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N2O6S/c24-13-5-7-19(18(25)9-13)27-20(28)11-34-15-3-1-2-14(10-15)26-21(29)16-6-4-12(22(30)31)8-17(16)23(32)33/h1-10H,11H2,(H,26,29)(H,27,28)(H,30,31)(H,32,33)
InChIKeyVKDAMZCPQCJWHB-UHFFFAOYSA-N
MW519.36 g/mol
LogP5.37
Rot. Bonds8

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

4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896492) has the molecular formula C23H16Cl2N2O6S and a molecular weight of 519.36 g/mol. Its IUPAC name is 4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18896492
Molecular FormulaC23H16Cl2N2O6S
Molecular Weight519.36 g/mol
Exact Mass518.01
IUPAC Name4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N2O6S/c24-13-5-7-19(18(25)9-13)27-20(28)11-34-15-3-1-2-14(10-15)26-21(29)16-6-4-12(22(30)31)8-17(16)23(32)33/h1-10H,11H2,(H,26,29)(H,27,28)(H,30,31)(H,32,33)
InChIKeyVKDAMZCPQCJWHB-UHFFFAOYSA-N
XLogP5.37
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.36
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895629
4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18894810
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316337
2,4-dichloro-N-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902162
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
2,4-dichloro-N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18912590
2,4-dichloro-N-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902188
N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904197
4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785949

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896492) is 4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(CSc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is VKDAMZCPQCJWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O6S/c24-13-5-7-19(18(25)9-13)27-20(28)11-34-15-3-1-2-14(10-15)26-21(29)16-6-4-12(22(30)31)8-17(16)23(32)33/h1-10H,11H2,(H,26,29)(H,27,28)(H,30,31)(H,32,33).
What are the key properties of 4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 519.36 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).