methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H33N3O7S2 — CID 4733482

About methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4733482) has the molecular formula C29H33N3O7S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4733482
• Molecular Formula: C29H33N3O7S2
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.18
• IUPAC Name: methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C29H33N3O7S2/c1-8-38-20-13-18(9-10-19(20)39-12-11-14(2)3)22-21(23(33)25-15(4)30-17(6)40-25)24(34)27(35)32(22)29-31-16(5)26(41-29)28(36)37-7/h9-10,13-14,22,34H,8,11-12H2,1-7H3
• InChIKey: FZPXVSOWZQXEEL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 128.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4733482) is methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCCC(C)C.

What is the InChIKey of methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is FZPXVSOWZQXEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7S2/c1-8-38-20-13-18(9-10-19(20)39-12-11-14(2)3)22-21(23(33)25-15(4)30-17(6)40-25)24(34)27(35)32(22)29-31-16(5)26(41-29)28(36)37-7/h9-10,13-14,22,34H,8,11-12H2,1-7H3.

What are the key properties of methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 599.73 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4733482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).