2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C23H15Cl4N3O6S — CID 18895950

About 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895950) has the molecular formula C23H15Cl4N3O6S and a molecular weight of 603.27 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18895950
• Molecular Formula: C23H15Cl4N3O6S
• Molecular Weight: 603.27 g/mol
• Exact Mass: 600.94
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1
• InChI: InChI=1S/C23H15Cl4N3O6S/c1-10-7-12(30(35)36)5-6-14(10)29-15(31)9-37-13-4-2-3-11(8-13)28-22(32)16-17(23(33)34)19(25)21(27)20(26)18(16)24/h2-8H,9H2,1H3,(H,28,32)(H,29,31)(H,33,34)
• InChIKey: GOJLRZKXQVNJTL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 138.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.27
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895950) is 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is GOJLRZKXQVNJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl4N3O6S/c1-10-7-12(30(35)36)5-6-14(10)29-15(31)9-37-13-4-2-3-11(8-13)28-22(32)16-17(23(33)34)19(25)21(27)20(26)18(16)24/h2-8H,9H2,1H3,(H,28,32)(H,29,31)(H,33,34).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 603.27 g/mol, XLogP of 7.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).