2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C17H18ClN5OS2 — CID 56578154

About 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 56578154) has the molecular formula C17H18ClN5OS2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 56578154
• Molecular Formula: C17H18ClN5OS2
• Molecular Weight: 407.95 g/mol
• Exact Mass: 407.06
• IUPAC Name: 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCn1c(CCNC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)n[nH]c1=S
• InChI: InChI=1S/C17H18ClN5OS2/c1-3-23-13(21-22-17(23)25)8-9-19-15(24)14-10(2)20-16(26-14)11-4-6-12(18)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,19,24)(H,22,25)
• InChIKey: PTIXVSYPCPDRMD-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.95
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 56578154) is 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCn1c(CCNC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)n[nH]c1=S.

What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is PTIXVSYPCPDRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS2/c1-3-23-13(21-22-17(23)25)8-9-19-15(24)14-10(2)20-16(26-14)11-4-6-12(18)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,19,24)(H,22,25).

What are the key properties of 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 407.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56578154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).