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

C19H23N5OS2 — CID 56565007

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

2-(2,4-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 56565007) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 56565007
• Molecular Formula: C19H23N5OS2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.13
• IUPAC Name: 2-(2,4-dimethylphenyl)-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(C)cc3C)nc2C)n[nH]c1=S
• InChI: InChI=1S/C19H23N5OS2/c1-5-24-15(22-23-19(24)26)8-9-20-17(25)16-13(4)21-18(27-16)14-7-6-11(2)10-12(14)3/h6-7,10H,5,8-9H2,1-4H3,(H,20,25)(H,23,26)
• InChIKey: ZHHFQHQFSHDLJO-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	3.98
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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 56565007) is 2-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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(C)cc3C)nc2C)n[nH]c1=S.

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

The InChIKey is ZHHFQHQFSHDLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-5-24-15(22-23-19(24)26)8-9-20-17(25)16-13(4)21-18(27-16)14-7-6-11(2)10-12(14)3/h6-7,10H,5,8-9H2,1-4H3,(H,20,25)(H,23,26).

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

2-(2,4-dimethylphenyl)-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 401.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenyl)-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 56565007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).