2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide

C24H23ClFN7O2S3 — CID 44912518

About 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide

2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide (PubChem CID 44912518) has the molecular formula C24H23ClFN7O2S3 and a molecular weight of 592.15 g/mol. Its IUPAC name is 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
• PubChem CID: 44912518
• Molecular Formula: C24H23ClFN7O2S3
• Molecular Weight: 592.15 g/mol
• Exact Mass: 591.07
• IUPAC Name: 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)n2-c2cc(C)ccc2C)s1
• InChI: InChI=1S/C24H23ClFN7O2S3/c1-4-36-24-32-30-22(38-24)28-19(34)12-37-23-31-29-18(33(23)17-10-13(2)8-9-14(17)3)11-27-21(35)20-15(25)6-5-7-16(20)26/h5-10H,4,11-12H2,1-3H3,(H,27,35)(H,28,30,34)
• InChIKey: ZQQNYYNTUQOMSN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.15
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?

The IUPAC name of 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide (CID 44912518) is 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)n2-c2cc(C)ccc2C)s1.

What is the InChIKey of 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?

The InChIKey is ZQQNYYNTUQOMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2S3/c1-4-36-24-32-30-22(38-24)28-19(34)12-37-23-31-29-18(33(23)17-10-13(2)8-9-14(17)3)11-27-21(35)20-15(25)6-5-7-16(20)26/h5-10H,4,11-12H2,1-3H3,(H,27,35)(H,28,30,34).

What are the key properties of 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?

2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide has a molecular weight of 592.15 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 44912518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).