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

C33H27N3O5S — CID 3541338

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

prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3541338) has the molecular formula C33H27N3O5S and a molecular weight of 577.66 g/mol. Its IUPAC name is prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3541338
• Molecular Formula: C33H27N3O5S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.17
• IUPAC Name: prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-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(Cc4ccccc4)c4ccccc43)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C33H27N3O5S/c1-4-18-41-32(39)26-20(2)34-33-36(28(26)22-14-16-23(40-3)17-15-22)31(38)29(42-33)27-24-12-8-9-13-25(24)35(30(27)37)19-21-10-6-5-7-11-21/h4-17,28H,1,18-19H2,2-3H3
• InChIKey: BDYNJWDPLZPUHP-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3541338) is prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-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-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-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(Cc4ccccc4)c4ccccc43)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is BDYNJWDPLZPUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O5S/c1-4-18-41-32(39)26-20(2)34-33-36(28(26)22-14-16-23(40-3)17-15-22)31(38)29(42-33)27-24-12-8-9-13-25(24)35(30(27)37)19-21-10-6-5-7-11-21/h4-17,28H,1,18-19H2,2-3H3.

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

prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.66 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3541338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).