4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C32H31N3O7S — CID 129443469

About 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 129443469) has the molecular formula C32H31N3O7S and a molecular weight of 601.68 g/mol. Its IUPAC name is 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 129443469
• Molecular Formula: C32H31N3O7S
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.19
• IUPAC Name: 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C32H31N3O7S/c1-7-42-31(39)27-18(3)33-32-35(28(27)24-16-23(40-5)12-13-25(24)41-6)29(36)26(43-32)15-21-14-17(2)34(19(21)4)22-10-8-20(9-11-22)30(37)38/h8-16,28H,7H2,1-6H3,(H,37,38)/t28-/m0/s1
• InChIKey: NRNAUNILJRBQMG-NDEPHWFRSA-N
• XLogP: 3.92
• TPSA: 121.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 129443469) is 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

What is the InChIKey of 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is NRNAUNILJRBQMG-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31N3O7S/c1-7-42-31(39)27-18(3)33-32-35(28(27)24-16-23(40-5)12-13-25(24)41-6)29(36)26(43-32)15-21-14-17(2)34(19(21)4)22-10-8-20(9-11-22)30(37)38/h8-16,28H,7H2,1-6H3,(H,37,38)/t28-/m0/s1.

What are the key properties of 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 601.68 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(5S)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 129443469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).