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

C30H24N2O5S2 — CID 124557366

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

ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557366) has the molecular formula C30H24N2O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557366
• Molecular Formula: C30H24N2O5S2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.11
• IUPAC Name: ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-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)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C30H24N2O5S2/c1-3-35-29(34)25-26(19-7-5-4-6-8-19)31-30-32(27(25)20-10-12-21(38-2)13-11-20)28(33)24(39-30)16-18-9-14-22-23(15-18)37-17-36-22/h4-16,27H,3,17H2,1-2H3/b24-16-/t27-/m1/s1
• InChIKey: UVHHQCKGZXDTTQ-MZANGIHLSA-N
• XLogP: 4.39
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557366) is ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-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)n2[C@@H]1c1ccc(SC)cc1.

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

The InChIKey is UVHHQCKGZXDTTQ-MZANGIHLSA-N. The full InChI is InChI=1S/C30H24N2O5S2/c1-3-35-29(34)25-26(19-7-5-4-6-8-19)31-30-32(27(25)20-10-12-21(38-2)13-11-20)28(33)24(39-30)16-18-9-14-22-23(15-18)37-17-36-22/h4-16,27H,3,17H2,1-2H3/b24-16-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).