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

C36H31N3O3S — CID 129443214

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

ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443214) has the molecular formula C36H31N3O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443214
• Molecular Formula: C36H31N3O3S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.21
• IUPAC Name: ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCn1cc(C=c2sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21
• InChI: InChI=1S/C36H31N3O3S/c1-5-20-38-22-27(28-14-10-11-15-29(28)38)21-30-34(40)39-33(26-18-16-24(17-19-26)23(3)4)31(35(41)42-6-2)32(37-36(39)43-30)25-12-8-7-9-13-25/h1,7-19,21-23,33H,6,20H2,2-4H3/t33-/m1/s1
• InChIKey: LUVIJJKWSJQESP-MGBGTMOVSA-N
• XLogP: 5.65
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443214) is ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCn1cc(C=c2sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21.

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

The InChIKey is LUVIJJKWSJQESP-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H31N3O3S/c1-5-20-38-22-27(28-14-10-11-15-29(28)38)21-30-34(40)39-33(26-18-16-24(17-19-26)23(3)4)31(35(41)42-6-2)32(37-36(39)43-30)25-12-8-7-9-13-25/h1,7-19,21-23,33H,6,20H2,2-4H3/t33-/m1/s1.

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

ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.73 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).