ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H27N3O5S — CID 126390929

About ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126390929) has the molecular formula C33H27N3O5S and a molecular weight of 577.66 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126390929
• Molecular Formula: C33H27N3O5S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.17
• IUPAC Name: ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21
• InChI: InChI=1S/C33H27N3O5S/c1-4-19-35-24-14-10-9-13-23(24)25(30(35)37)29-31(38)36-28(21-15-17-22(40-3)18-16-21)26(32(39)41-5-2)27(34-33(36)42-29)20-11-7-6-8-12-20/h4,6-18,28H,1,5,19H2,2-3H3/b29-25+/t28-/m0/s1
• InChIKey: FBBNDYBRRXLBID-HRDPAUATSA-N
• XLogP: 3.85
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	3.85
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 (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126390929) is ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21.

What is the InChIKey of ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FBBNDYBRRXLBID-HRDPAUATSA-N. The full InChI is InChI=1S/C33H27N3O5S/c1-4-19-35-24-14-10-9-13-23(24)25(30(35)37)29-31(38)36-28(21-15-17-22(40-3)18-16-21)26(32(39)41-5-2)27(34-33(36)42-29)20-11-7-6-8-12-20/h4,6-18,28H,1,5,19H2,2-3H3/b29-25+/t28-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.66 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126390929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).