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

C34H29N3O5S — CID 126391411

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

ethyl (2Z,5S)-5-(4-ethoxyphenyl)-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 126391411) has the molecular formula C34H29N3O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-ethoxyphenyl)-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 (2Z,5S)-5-(4-ethoxyphenyl)-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: 126391411
• Molecular Formula: C34H29N3O5S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.18
• IUPAC Name: ethyl (2Z,5S)-5-(4-ethoxyphenyl)-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(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21
• InChI: InChI=1S/C34H29N3O5S/c1-4-20-36-25-15-11-10-14-24(25)26(31(36)38)30-32(39)37-29(22-16-18-23(19-17-22)41-5-2)27(33(40)42-6-3)28(35-34(37)43-30)21-12-8-7-9-13-21/h4,7-19,29H,1,5-6,20H2,2-3H3/b30-26-/t29-/m0/s1
• InChIKey: GVBUPSUPKULIHE-AZZPCELWSA-N
• XLogP: 4.24
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	4.24
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-ethoxyphenyl)-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 (2Z,5S)-5-(4-ethoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126391411) is ethyl (2Z,5S)-5-(4-ethoxyphenyl)-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 (2Z,5S)-5-(4-ethoxyphenyl)-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 (2Z,5S)-5-(4-ethoxyphenyl)-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(OCC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21.

What is the InChIKey of ethyl (2Z,5S)-5-(4-ethoxyphenyl)-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 GVBUPSUPKULIHE-AZZPCELWSA-N. The full InChI is InChI=1S/C34H29N3O5S/c1-4-20-36-25-15-11-10-14-24(25)26(31(36)38)30-32(39)37-29(22-16-18-23(19-17-22)41-5-2)27(33(40)42-6-3)28(35-34(37)43-30)21-12-8-7-9-13-21/h4,7-19,29H,1,5-6,20H2,2-3H3/b30-26-/t29-/m0/s1.

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

ethyl (2Z,5S)-5-(4-ethoxyphenyl)-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 591.69 g/mol, XLogP of 4.24, 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-ethoxyphenyl)-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 126391411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).