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

C23H23N5O3S2 — CID 46672041

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

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 46672041) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 46672041
• Molecular Formula: C23H23N5O3S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.12
• IUPAC Name: N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: COc1ccc(OC)c(-c2csc(NC(=O)CCn3c(-c4cccc(C)c4)n[nH]c3=S)n2)c1
• InChI: InChI=1S/C23H23N5O3S2/c1-14-5-4-6-15(11-14)21-26-27-23(32)28(21)10-9-20(29)25-22-24-18(13-33-22)17-12-16(30-2)7-8-19(17)31-3/h4-8,11-13H,9-10H2,1-3H3,(H,27,32)(H,24,25,29)
• InChIKey: YSCJMVNHYGEZJK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.09
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-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 46672041) is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

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

The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(OC)c(-c2csc(NC(=O)CCn3c(-c4cccc(C)c4)n[nH]c3=S)n2)c1.

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

The InChIKey is YSCJMVNHYGEZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-14-5-4-6-15(11-14)21-26-27-23(32)28(21)10-9-20(29)25-22-24-18(13-33-22)17-12-16(30-2)7-8-19(17)31-3/h4-8,11-13H,9-10H2,1-3H3,(H,27,32)(H,24,25,29).

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

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 481.60 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46672041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).