ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26N2O7S — CID 6162319

About ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6162319) has the molecular formula C31H26N2O7S and a molecular weight of 570.62 g/mol. Its IUPAC name is ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6162319
• Molecular Formula: C31H26N2O7S
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.15
• IUPAC Name: ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2C1c1cccc(OC)c1OC
• InChI: InChI=1S/C31H26N2O7S/c1-4-38-30(35)25-26(19-9-6-5-7-10-19)32-31-33(27(25)20-11-8-12-22(36-2)28(20)37-3)29(34)24(41-31)16-18-13-14-21-23(15-18)40-17-39-21/h5-16,27H,4,17H2,1-3H3/b24-16-
• InChIKey: HQLWZAAPKQUHCO-JLPGSUDCSA-N
• XLogP: 3.68
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6162319) is ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2C1c1cccc(OC)c1OC.

What is the InChIKey of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HQLWZAAPKQUHCO-JLPGSUDCSA-N. The full InChI is InChI=1S/C31H26N2O7S/c1-4-38-30(35)25-26(19-9-6-5-7-10-19)32-31-33(27(25)20-11-8-12-22(36-2)28(20)37-3)29(34)24(41-31)16-18-13-14-21-23(15-18)40-17-39-21/h5-16,27H,4,17H2,1-3H3/b24-16-.

What are the key properties of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.62 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6162319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).