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

C34H29N3O3S — CID 124649678

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

ethyl (2Z,5R)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124649678) has the molecular formula C34H29N3O3S and a molecular weight of 559.69 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124649678
• Molecular Formula: C34H29N3O3S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.19
• IUPAC Name: ethyl (2Z,5R)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21
• InChI: InChI=1S/C34H29N3O3S/c1-4-20-36-22(3)26(25-18-12-13-19-27(25)36)21-28-32(38)37-31(24-16-10-7-11-17-24)29(33(39)40-5-2)30(35-34(37)41-28)23-14-8-6-9-15-23/h4,6-19,21,31H,1,5,20H2,2-3H3/b28-21-/t31-/m1/s1
• InChIKey: YAQAJGKIJVHOLF-UOFRAYPZSA-N
• XLogP: 5.38
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	5.38
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)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124649678) is ethyl (2Z,5R)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCn1c(C)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21.

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

The InChIKey is YAQAJGKIJVHOLF-UOFRAYPZSA-N. The full InChI is InChI=1S/C34H29N3O3S/c1-4-20-36-22(3)26(25-18-12-13-19-27(25)36)21-28-32(38)37-31(24-16-10-7-11-17-24)29(33(39)40-5-2)30(35-34(37)41-28)23-14-8-6-9-15-23/h4,6-19,21,31H,1,5,20H2,2-3H3/b28-21-/t31-/m1/s1.

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

ethyl (2Z,5R)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.69 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124649678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).