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

C34H35N3O7S — CID 126046210

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

4-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126046210) has the molecular formula C34H35N3O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is 4-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 126046210
• Molecular Formula: C34H35N3O7S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.22
• IUPAC Name: 4-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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=c2s/c(=C\c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C34H35N3O7S/c1-8-43-33(41)29-20(5)35-34-37(30(29)23-11-14-26(44-18(2)3)27(16-23)42-7)31(38)28(45-34)17-24-15-19(4)36(21(24)6)25-12-9-22(10-13-25)32(39)40/h9-18,30H,8H2,1-7H3,(H,39,40)/b28-17-/t30-/m0/s1
• InChIKey: SDOJCNNWSHCTJN-SJXDCSIJSA-N
• XLogP: 4.70
• TPSA: 121.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	4.70
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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126046210) is 4-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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=c2s/c(=C\c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of 4-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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 SDOJCNNWSHCTJN-SJXDCSIJSA-N. The full InChI is InChI=1S/C34H35N3O7S/c1-8-43-33(41)29-20(5)35-34-37(30(29)23-11-14-26(44-18(2)3)27(16-23)42-7)31(38)28(45-34)17-24-15-19(4)36(21(24)6)25-12-9-22(10-13-25)32(39)40/h9-18,30H,8H2,1-7H3,(H,39,40)/b28-17-/t30-/m0/s1.

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

4-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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 629.74 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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 126046210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).