ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28N2O7S — CID 6261937

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

ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6261937) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6261937
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2C1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C28H28N2O7S/c1-5-34-22-15-18(8-10-19(22)33-4)25-24(27(32)35-6-2)16(3)29-28-30(25)26(31)23(38-28)14-17-7-9-20-21(13-17)37-12-11-36-20/h7-10,13-15,25H,5-6,11-12H2,1-4H3/b23-14-
• InChIKey: WWYWAARTNAIOQO-UCQKPKSFSA-N
• XLogP: 2.98
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6261937) is ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2C1c1ccc(OC)c(OCC)c1.

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

The InChIKey is WWYWAARTNAIOQO-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-5-34-22-15-18(8-10-19(22)33-4)25-24(27(32)35-6-2)16(3)29-28-30(25)26(31)23(38-28)14-17-7-9-20-21(13-17)37-12-11-36-20/h7-10,13-15,25H,5-6,11-12H2,1-4H3/b23-14-.

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

ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6261937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).