ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H24N2O6S — CID 5290801

About ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5290801) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5290801
• Molecular Formula: C30H24N2O6S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.14
• IUPAC Name: ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-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)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C30H24N2O6S/c1-3-36-29(34)25-26(19-7-5-4-6-8-19)31-30-32(27(25)20-10-12-21(35-2)13-11-20)28(33)24(39-30)16-18-9-14-22-23(15-18)38-17-37-22/h4-16,27H,3,17H2,1-2H3/b24-16-
• InChIKey: QLBJIOUCDVEMPM-JLPGSUDCSA-N
• XLogP: 3.67
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5290801) is ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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)n2C1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QLBJIOUCDVEMPM-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H24N2O6S/c1-3-36-29(34)25-26(19-7-5-4-6-8-19)31-30-32(27(25)20-10-12-21(35-2)13-11-20)28(33)24(39-30)16-18-9-14-22-23(15-18)38-17-37-22/h4-16,27H,3,17H2,1-2H3/b24-16-.

What are the key properties of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5290801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).