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

C29H22N2O5S — CID 21207391

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

ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207391) has the molecular formula C29H22N2O5S and a molecular weight of 510.57 g/mol. Its IUPAC name is ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207391
• Molecular Formula: C29H22N2O5S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.12
• IUPAC Name: ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-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)n2C1c1ccccc1
• InChI: InChI=1S/C29H22N2O5S/c1-2-34-28(33)24-25(19-9-5-3-6-10-19)30-29-31(26(24)20-11-7-4-8-12-20)27(32)23(37-29)16-18-13-14-21-22(15-18)36-17-35-21/h3-16,26H,2,17H2,1H3/b23-16-
• InChIKey: BDUVWLIPBHGESD-KQWNVCNZSA-N
• XLogP: 3.66
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207391) is ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-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)n2C1c1ccccc1.

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

The InChIKey is BDUVWLIPBHGESD-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H22N2O5S/c1-2-34-28(33)24-25(19-9-5-3-6-10-19)30-29-31(26(24)20-11-7-4-8-12-20)27(32)23(37-29)16-18-13-14-21-22(15-18)36-17-35-21/h3-16,26H,2,17H2,1H3/b23-16-.

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

ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).