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

C33H35N3O3S — CID 124539631

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

ethyl (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124539631) has the molecular formula C33H35N3O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is ethyl (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124539631
• Molecular Formula: C33H35N3O3S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.24
• IUPAC Name: ethyl (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21
• InChI: InChI=1S/C33H35N3O3S/c1-6-11-26-29(32(38)39-8-3)30(23-16-14-22(15-17-23)21(4)5)36-31(37)28(40-33(36)34-26)19-24-20-35(18-7-2)27-13-10-9-12-25(24)27/h7,9-10,12-17,19-21,30H,2,6,8,11,18H2,1,3-5H3/b28-19-/t30-/m1/s1
• InChIKey: VFTZRVPWIKWUSA-WWWKDLBZSA-N
• XLogP: 5.84
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.84
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 (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124539631) is ethyl (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(CCC)N=3)c2ccccc21.

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

The InChIKey is VFTZRVPWIKWUSA-WWWKDLBZSA-N. The full InChI is InChI=1S/C33H35N3O3S/c1-6-11-26-29(32(38)39-8-3)30(23-16-14-22(15-17-23)21(4)5)36-31(37)28(40-33(36)34-26)19-24-20-35(18-7-2)27-13-10-9-12-25(24)27/h7,9-10,12-17,19-21,30H,2,6,8,11,18H2,1,3-5H3/b28-19-/t30-/m1/s1.

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

ethyl (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.73 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-enylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124539631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).