3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide

C22H18N2O4S2 — CID 41324862

About 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide

3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 41324862) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 41324862
• Molecular Formula: C22H18N2O4S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.07
• IUPAC Name: 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide
• SMILES: COc1ccc(SCCC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
• InChI: InChI=1S/C22H18N2O4S2/c1-27-15-6-8-16(9-7-15)29-11-10-20(25)24-22-23-18(13-30-22)17-12-14-4-2-3-5-19(14)28-21(17)26/h2-9,12-13H,10-11H2,1H3,(H,23,24,25)
• InChIKey: FTINFHPHRKKVPG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide (CID 41324862) is 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide is COc1ccc(SCCC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is FTINFHPHRKKVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-27-15-6-8-16(9-7-15)29-11-10-20(25)24-22-23-18(13-30-22)17-12-14-4-2-3-5-19(14)28-21(17)26/h2-9,12-13H,10-11H2,1H3,(H,23,24,25).

What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide?

3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 438.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)sulfanyl-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 41324862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).