2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C25H20Cl2N4O2S3 — CID 21170734

About 2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 21170734) has the molecular formula C25H20Cl2N4O2S3 and a molecular weight of 575.57 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 21170734
• Molecular Formula: C25H20Cl2N4O2S3
• Molecular Weight: 575.57 g/mol
• Exact Mass: 574.01
• IUPAC Name: 2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: CCSc1nsc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c2ccccc2)n1
• InChI: InChI=1S/C25H20Cl2N4O2S3/c1-2-34-25-30-24(36-31-25)29-23(33)21(15-6-4-3-5-7-15)35-18-11-9-17(10-12-18)28-22(32)19-13-8-16(26)14-20(19)27/h3-14,21H,2H2,1H3,(H,28,32)(H,29,30,31,33)
• InChIKey: ATFVMHNVMLGKPU-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 21170734) is 2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is CCSc1nsc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c2ccccc2)n1.

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

The InChIKey is ATFVMHNVMLGKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2S3/c1-2-34-25-30-24(36-31-25)29-23(33)21(15-6-4-3-5-7-15)35-18-11-9-17(10-12-18)28-22(32)19-13-8-16(26)14-20(19)27/h3-14,21H,2H2,1H3,(H,28,32)(H,29,30,31,33).

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

2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 575.57 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21170734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).