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

C34H29N3O4S — CID 2722461

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

ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2722461) has the molecular formula C34H29N3O4S and a molecular weight of 575.69 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2722461
• Molecular Formula: C34H29N3O4S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.19
• IUPAC Name: ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21
• InChI: InChI=1S/C34H29N3O4S/c1-4-19-36-21-24(26-13-9-10-14-27(26)36)20-28-32(38)37-31(23-15-17-25(40-3)18-16-23)29(33(39)41-5-2)30(35-34(37)42-28)22-11-7-6-8-12-22/h4,6-18,20-21,31H,1,5,19H2,2-3H3/b28-20-/t31-/m0/s1
• InChIKey: KWYKLJYGQXQQKW-CBPRFPNYSA-N
• XLogP: 5.08
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.08
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,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2722461) is ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCn1cc(/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 (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KWYKLJYGQXQQKW-CBPRFPNYSA-N. The full InChI is InChI=1S/C34H29N3O4S/c1-4-19-36-21-24(26-13-9-10-14-27(26)36)20-28-32(38)37-31(23-15-17-25(40-3)18-16-23)29(33(39)41-5-2)30(35-34(37)42-28)22-11-7-6-8-12-22/h4,6-18,20-21,31H,1,5,19H2,2-3H3/b28-20-/t31-/m0/s1.

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

ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.69 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2722461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).