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

C23H15Cl5N2O4S — CID 18895912

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

2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895912) has the molecular formula C23H15Cl5N2O4S and a molecular weight of 592.72 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18895912
• Molecular Formula: C23H15Cl5N2O4S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 589.92
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: Cc1c(Cl)cccc1NC(=O)CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1
• InChI: InChI=1S/C23H15Cl5N2O4S/c1-10-13(24)6-3-7-14(10)30-15(31)9-35-12-5-2-4-11(8-12)29-22(32)16-17(23(33)34)19(26)21(28)20(27)18(16)25/h2-8H,9H2,1H3,(H,29,32)(H,30,31)(H,33,34)
• InChIKey: KIJZBPPVWVFGDV-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895912) is 2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1c(Cl)cccc1NC(=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-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is KIJZBPPVWVFGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl5N2O4S/c1-10-13(24)6-3-7-14(10)30-15(31)9-35-12-5-2-4-11(8-12)29-22(32)16-17(23(33)34)19(26)21(28)20(27)18(16)25/h2-8H,9H2,1H3,(H,29,32)(H,30,31)(H,33,34).

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

2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 592.72 g/mol, XLogP of 7.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).