3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C33H32BrN3O7S — CID 126095011

About 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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 126095011) has the molecular formula C33H32BrN3O7S and a molecular weight of 694.60 g/mol. Its IUPAC name is 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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: 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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: 126095011
• Molecular Formula: C33H32BrN3O7S
• Molecular Weight: 694.60 g/mol
• Exact Mass: 693.11
• IUPAC Name: 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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=c2s/c(=C/c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br
• InChI: InChI=1S/C33H32BrN3O7S/c1-7-43-26-16-24(34)23(15-25(26)42-6)29-28(32(41)44-8-2)18(4)35-33-37(29)30(38)27(45-33)14-21-12-17(3)36(19(21)5)22-11-9-10-20(13-22)31(39)40/h9-16,29H,7-8H2,1-6H3,(H,39,40)/b27-14+/t29-/m0/s1
• InChIKey: GECOVZQHBNFCIU-ZTJHJZSNSA-N
• XLogP: 5.07
• TPSA: 121.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.60
LogP ≤ 5	5.07
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 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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 126095011) is 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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=c2s/c(=C/c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br.

What is the InChIKey of 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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 GECOVZQHBNFCIU-ZTJHJZSNSA-N. The full InChI is InChI=1S/C33H32BrN3O7S/c1-7-43-26-16-24(34)23(15-25(26)42-6)29-28(32(41)44-8-2)18(4)35-33-37(29)30(38)27(45-33)14-21-12-17(3)36(19(21)5)22-11-9-10-20(13-22)31(39)40/h9-16,29H,7-8H2,1-6H3,(H,39,40)/b27-14+/t29-/m0/s1.

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

3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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 694.60 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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 126095011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).