2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C19H12Cl4N4O4S2 — CID 22784870

About 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22784870) has the molecular formula C19H12Cl4N4O4S2 and a molecular weight of 566.28 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 22784870
• Molecular Formula: C19H12Cl4N4O4S2
• Molecular Weight: 566.28 g/mol
• Exact Mass: 563.91
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: Cc1nnc(NC(=O)CSc2ccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)cc2)s1
• InChI: InChI=1S/C19H12Cl4N4O4S2/c1-7-26-27-19(33-7)25-10(28)6-32-9-4-2-8(3-5-9)24-17(29)11-12(18(30)31)14(21)16(23)15(22)13(11)20/h2-5H,6H2,1H3,(H,24,29)(H,30,31)(H,25,27,28)
• InChIKey: ULHAGEVTPJBCDV-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.28
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22784870) is 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1nnc(NC(=O)CSc2ccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)cc2)s1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is ULHAGEVTPJBCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl4N4O4S2/c1-7-26-27-19(33-7)25-10(28)6-32-9-4-2-8(3-5-9)24-17(29)11-12(18(30)31)14(21)16(23)15(22)13(11)20/h2-5H,6H2,1H3,(H,24,29)(H,30,31)(H,25,27,28).

What are the key properties of 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 566.28 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22784870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).