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

C30H27N3O7S — CID 22529212

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

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22529212) has the molecular formula C30H27N3O7S and a molecular weight of 573.63 g/mol. Its IUPAC name is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 22529212
• Molecular Formula: C30H27N3O7S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.16
• IUPAC Name: prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C30H27N3O7S/c1-6-14-39-29(37)23-16(3)31-30-33(25(23)18-12-13-21(40-17(4)34)22(15-18)38-5)28(36)26(41-30)24-19-10-8-9-11-20(19)32(7-2)27(24)35/h6,8-13,15,25H,1,7,14H2,2-5H3/b26-24-
• InChIKey: GWVKXLARYVJFOL-LCUIJRPUSA-N
• XLogP: 2.63
• TPSA: 116.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22529212) is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is GWVKXLARYVJFOL-LCUIJRPUSA-N. The full InChI is InChI=1S/C30H27N3O7S/c1-6-14-39-29(37)23-16(3)31-30-33(25(23)18-12-13-21(40-17(4)34)22(15-18)38-5)28(36)26(41-30)24-19-10-8-9-11-20(19)32(7-2)27(24)35/h6,8-13,15,25H,1,7,14H2,2-5H3/b26-24-.

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

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.63 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22529212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).