prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H29N3O6S — CID 3378651

About prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3378651) has the molecular formula C31H29N3O6S and a molecular weight of 571.66 g/mol. Its IUPAC name is prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3378651
• Molecular Formula: C31H29N3O6S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.18
• IUPAC Name: prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2C1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C31H29N3O6S/c1-5-7-16-33-22-11-9-8-10-21(22)24(27(33)35)26-28(36)34-25(19-12-14-20(15-13-19)29(37)39-4)23(30(38)40-17-6-2)18(3)32-31(34)41-26/h6,8-15,25H,2,5,7,16-17H2,1,3-4H3
• InChIKey: FRHJCWQYCIMUDR-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 107.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3378651) is prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2C1c1ccc(C(=O)OC)cc1.

What is the InChIKey of prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FRHJCWQYCIMUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6S/c1-5-7-16-33-22-11-9-8-10-21(22)24(27(33)35)26-28(36)34-25(19-12-14-20(15-13-19)29(37)39-4)23(30(38)40-17-6-2)18(3)32-31(34)41-26/h6,8-15,25H,2,5,7,16-17H2,1,3-4H3.

What are the key properties of prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 571.66 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3378651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).