methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H29N3O5S — CID 126040661

About methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040661) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040661
• Molecular Formula: C31H29N3O5S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.18
• IUPAC Name: methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)c2=O)=N1
• InChI: InChI=1S/C31H29N3O5S/c1-6-24-26(30(37)39-5)27(20-10-8-7-9-11-20)34-28(35)25(40-31(34)32-24)17-22-16-18(2)33(19(22)3)23-14-12-21(13-15-23)29(36)38-4/h7-17,27H,6H2,1-5H3/b25-17-/t27-/m0/s1
• InChIKey: MWHSBWOXGBZCGI-CMISJSSVSA-N
• XLogP: 3.99
• TPSA: 91.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040661) is methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)c2=O)=N1.

What is the InChIKey of methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MWHSBWOXGBZCGI-CMISJSSVSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-6-24-26(30(37)39-5)27(20-10-8-7-9-11-20)34-28(35)25(40-31(34)32-24)17-22-16-18(2)33(19(22)3)23-14-12-21(13-15-23)29(36)38-4/h7-17,27H,6H2,1-5H3/b25-17-/t27-/m0/s1.

What are the key properties of methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-7-ethyl-2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).