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

C31H31N3O3S — CID 129441820

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

ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441820) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441820
• Molecular Formula: C31H31N3O3S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.21
• IUPAC Name: ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-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(C)N=3)c2ccccc21
• InChI: InChI=1S/C31H31N3O3S/c1-6-16-33-18-23(24-10-8-9-11-25(24)33)17-26-29(35)34-28(22-14-12-21(13-15-22)19(3)4)27(30(36)37-7-2)20(5)32-31(34)38-26/h6,8-15,17-19,28H,1,7,16H2,2-5H3/t28-/m1/s1
• InChIKey: BXEBIZIOZORDAY-MUUNZHRXSA-N
• XLogP: 5.06
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	5.06
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 (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441820) is ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-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 (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-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(C)N=3)c2ccccc21.

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

The InChIKey is BXEBIZIOZORDAY-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-6-16-33-18-23(24-10-8-9-11-25(24)33)17-26-29(35)34-28(22-14-12-21(13-15-22)19(3)4)27(30(36)37-7-2)20(5)32-31(34)38-26/h6,8-15,17-19,28H,1,7,16H2,2-5H3/t28-/m1/s1.

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

ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).