ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30N2O5S — CID 6157982

About ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6157982) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6157982
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC(C)C)c(=O)n32)cc1
• InChI: InChI=1S/C29H30N2O5S/c1-6-16-35-22-14-12-20(13-15-22)26-25(28(33)34-7-2)19(5)30-29-31(26)27(32)24(37-29)17-21-10-8-9-11-23(21)36-18(3)4/h6,8-15,17-18,26H,1,7,16H2,2-5H3/b24-17-
• InChIKey: LSBCRWZRSDMHRX-ULJHMMPZSA-N
• XLogP: 4.15
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6157982) is ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC(C)C)c(=O)n32)cc1.

What is the InChIKey of ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LSBCRWZRSDMHRX-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-6-16-35-22-14-12-20(13-15-22)26-25(28(33)34-7-2)19(5)30-29-31(26)27(32)24(37-29)17-21-10-8-9-11-23(21)36-18(3)4/h6,8-15,17-18,26H,1,7,16H2,2-5H3/b24-17-.

What are the key properties of ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6157982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).