ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H37N3O7S — CID 126044750

About ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044750) has the molecular formula C35H37N3O7S and a molecular weight of 643.76 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126044750
• Molecular Formula: C35H37N3O7S
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.24
• IUPAC Name: ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4cccc(C)c4)c3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C35H37N3O7S/c1-8-43-28-17-24(13-14-27(28)45-19-30(39)42-7)32-31(34(41)44-9-2)22(5)36-35-38(32)33(40)29(46-35)18-25-16-21(4)37(23(25)6)26-12-10-11-20(3)15-26/h10-18,32H,8-9,19H2,1-7H3/b29-18-/t32-/m0/s1
• InChIKey: VHNHSZDXVFOZOT-NXYYLBPMSA-N
• XLogP: 4.46
• TPSA: 110.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044750) is ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4cccc(C)c4)c3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

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

The InChIKey is VHNHSZDXVFOZOT-NXYYLBPMSA-N. The full InChI is InChI=1S/C35H37N3O7S/c1-8-43-28-17-24(13-14-27(28)45-19-30(39)42-7)32-31(34(41)44-9-2)22(5)36-35-38(32)33(40)29(46-35)18-25-16-21(4)37(23(25)6)26-12-10-11-20(3)15-26/h10-18,32H,8-9,19H2,1-7H3/b29-18-/t32-/m0/s1.

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

ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 643.76 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).