N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C21H21N5O2S3 — CID 24570410

About N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 24570410) has the molecular formula C21H21N5O2S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 24570410
• Molecular Formula: C21H21N5O2S3
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.09
• IUPAC Name: N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2nc(-c3cc(C)sc3C)cs2)cc1
• InChI: InChI=1S/C21H21N5O2S3/c1-12-10-16(13(2)31-12)17-11-30-20(22-17)23-18(27)8-9-26-19(24-25-21(26)29)14-4-6-15(28-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,25,29)(H,22,23,27)
• InChIKey: UENRDIVVSCWBSG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 24570410) is N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2nc(-c3cc(C)sc3C)cs2)cc1.

What is the InChIKey of N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is UENRDIVVSCWBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S3/c1-12-10-16(13(2)31-12)17-11-30-20(22-17)23-18(27)8-9-26-19(24-25-21(26)29)14-4-6-15(28-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,25,29)(H,22,23,27).

What are the key properties of N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 471.63 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24570410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).