2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide

C21H15Cl2FN6O2S2 — CID 5107132

About 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide

2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide (PubChem CID 5107132) has the molecular formula C21H15Cl2FN6O2S2 and a molecular weight of 537.43 g/mol. Its IUPAC name is 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
• PubChem CID: 5107132
• Molecular Formula: C21H15Cl2FN6O2S2
• Molecular Weight: 537.43 g/mol
• Exact Mass: 536.01
• IUPAC Name: 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1cccc(Cl)c1)Nc1nccs1
• InChI: InChI=1S/C21H15Cl2FN6O2S2/c22-12-3-1-4-13(9-12)30-16(10-26-19(32)18-14(23)5-2-6-15(18)24)28-29-21(30)34-11-17(31)27-20-25-7-8-33-20/h1-9H,10-11H2,(H,26,32)(H,25,27,31)
• InChIKey: PSXMAOHGTDMNPJ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?

The IUPAC name of 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide (CID 5107132) is 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)n1-c1cccc(Cl)c1)Nc1nccs1.

What is the InChIKey of 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?

The InChIKey is PSXMAOHGTDMNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN6O2S2/c22-12-3-1-4-13(9-12)30-16(10-26-19(32)18-14(23)5-2-6-15(18)24)28-29-21(30)34-11-17(31)27-20-25-7-8-33-20/h1-9H,10-11H2,(H,26,32)(H,25,27,31).

What are the key properties of 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?

2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide has a molecular weight of 537.43 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 5107132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).