3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one

C32H28N4O4S3 — CID 4734497

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4734497) has the molecular formula C32H28N4O4S3 and a molecular weight of 628.80 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4734497
• Molecular Formula: C32H28N4O4S3
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.13
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCOc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1c1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C32H28N4O4S3/c1-4-16-40-24-15-8-7-14-23(24)26-25(27(37)29-18(2)33-19(3)42-29)28(38)30(39)36(26)31-34-35-32(43-31)41-17-21-12-9-11-20-10-5-6-13-22(20)21/h5-15,26,38H,4,16-17H2,1-3H3
• InChIKey: DJJKYOCGFRVDCB-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one (CID 4734497) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1ccccc1C1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1c1nnc(SCc2cccc3ccccc23)s1.

What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is DJJKYOCGFRVDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4S3/c1-4-16-40-24-15-8-7-14-23(24)26-25(27(37)29-18(2)33-19(3)42-29)28(38)30(39)36(26)31-34-35-32(43-31)41-17-21-12-9-11-20-10-5-6-13-22(20)21/h5-15,26,38H,4,16-17H2,1-3H3.

What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one?

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 628.80 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4734497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).