ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H33N3O3S — CID 21206722

About ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21206722) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21206722
• Molecular Formula: C32H33N3O3S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.22
• IUPAC Name: ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCn1c(C)c(/C=c2/sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C32H33N3O3S/c1-7-17-34-21(6)25(24-11-9-10-12-26(24)34)18-27-30(36)35-29(23-15-13-22(14-16-23)19(3)4)28(31(37)38-8-2)20(5)33-32(35)39-27/h7,9-16,18-19,29H,1,8,17H2,2-6H3/b27-18+
• InChIKey: XOZYWRCICNYMTF-OVVQPSECSA-N
• XLogP: 5.37
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21206722) is ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCn1c(C)c(/C=c2/sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

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

The InChIKey is XOZYWRCICNYMTF-OVVQPSECSA-N. The full InChI is InChI=1S/C32H33N3O3S/c1-7-17-34-21(6)25(24-11-9-10-12-26(24)34)18-27-30(36)35-29(23-15-13-22(14-16-23)19(3)4)28(31(37)38-8-2)20(5)33-32(35)39-27/h7,9-16,18-19,29H,1,8,17H2,2-6H3/b27-18+.

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

ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.70 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21206722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).