2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C26H22N4O4S3 — CID 22784848

About 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22784848) has the molecular formula C26H22N4O4S3 and a molecular weight of 550.69 g/mol. Its IUPAC name is 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 22784848
• Molecular Formula: C26H22N4O4S3
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.08
• IUPAC Name: 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CCSc1nsc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c2ccccc2)n1
• InChI: InChI=1S/C26H22N4O4S3/c1-2-35-26-29-25(37-30-26)28-23(32)21(16-8-4-3-5-9-16)36-18-14-12-17(13-15-18)27-22(31)19-10-6-7-11-20(19)24(33)34/h3-15,21H,2H2,1H3,(H,27,31)(H,33,34)(H,28,29,30,32)
• InChIKey: DXFIEZVTBFWQJO-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22784848) is 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is CCSc1nsc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c2ccccc2)n1.

What is the InChIKey of 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is DXFIEZVTBFWQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S3/c1-2-35-26-29-25(37-30-26)28-23(32)21(16-8-4-3-5-9-16)36-18-14-12-17(13-15-18)27-22(31)19-10-6-7-11-20(19)24(33)34/h3-15,21H,2H2,1H3,(H,27,31)(H,33,34)(H,28,29,30,32).

What are the key properties of 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 550.69 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22784848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).