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

C37H30N4O4S3 — CID 99679912

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

(2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 99679912) has the molecular formula C37H30N4O4S3 and a molecular weight of 690.87 g/mol. Its IUPAC name is (2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 99679912
• Molecular Formula: C37H30N4O4S3
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.14
• IUPAC Name: (2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCOc1ccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1
• InChI: InChI=1S/C37H30N4O4S3/c1-3-20-45-27-18-16-24(17-19-27)30-29(31(42)33-22(2)38-34(47-33)25-11-5-4-6-12-25)32(43)35(44)41(30)36-39-40-37(48-36)46-21-26-14-9-13-23-10-7-8-15-28(23)26/h4-19,30,43H,3,20-21H2,1-2H3/t30-/m1/s1
• InChIKey: VULMHLJPDSBQAW-SSEXGKCCSA-N
• XLogP: 8.99
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	8.99
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 (2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of (2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one (CID 99679912) is (2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for (2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1ccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1.

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

The InChIKey is VULMHLJPDSBQAW-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H30N4O4S3/c1-3-20-45-27-18-16-24(17-19-27)30-29(31(42)33-22(2)38-34(47-33)25-11-5-4-6-12-25)32(43)35(44)41(30)36-39-40-37(48-36)46-21-26-14-9-13-23-10-7-8-15-28(23)26/h4-19,30,43H,3,20-21H2,1-2H3/t30-/m1/s1.

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

(2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 690.87 g/mol, XLogP of 8.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 99679912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).