3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C30H27N3O5S — CID 126040114

About 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126040114) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 126040114
• Molecular Formula: C30H27N3O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.17
• IUPAC Name: 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)c2=O)=N1
• InChI: InChI=1S/C30H27N3O5S/c1-5-23-25(29(37)38-4)26(19-10-7-6-8-11-19)33-27(34)24(39-30(33)31-23)16-21-14-17(2)32(18(21)3)22-13-9-12-20(15-22)28(35)36/h6-16,26H,5H2,1-4H3,(H,35,36)/b24-16-/t26-/m1/s1
• InChIKey: OSXIGXRECVTNPB-GTWFGUSFSA-N
• XLogP: 3.90
• TPSA: 102.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126040114) is 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-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-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)c2=O)=N1.

What is the InChIKey of 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is OSXIGXRECVTNPB-GTWFGUSFSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-5-23-25(29(37)38-4)26(19-10-7-6-8-11-19)33-27(34)24(39-30(33)31-23)16-21-14-17(2)32(18(21)3)22-13-9-12-20(15-22)28(35)36/h6-16,26H,5H2,1-4H3,(H,35,36)/b24-16-/t26-/m1/s1.

What are the key properties of 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 541.63 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126040114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).