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

C33H24N2O5S — CID 98155594

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

ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98155594) has the molecular formula C33H24N2O5S and a molecular weight of 560.63 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98155594
• Molecular Formula: C33H24N2O5S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.14
• IUPAC Name: ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H24N2O5S/c1-2-38-32(37)28-29(21-10-4-3-5-11-21)34-33-35(30(28)23-15-16-25-26(17-23)40-19-39-25)31(36)27(41-33)18-22-13-8-12-20-9-6-7-14-24(20)22/h3-18,30H,2,19H2,1H3/b27-18-/t30-/m0/s1
• InChIKey: RKULFOQYYFJDJC-OINPTKSXSA-N
• XLogP: 4.82
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98155594) is ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is RKULFOQYYFJDJC-OINPTKSXSA-N. The full InChI is InChI=1S/C33H24N2O5S/c1-2-38-32(37)28-29(21-10-4-3-5-11-21)34-33-35(30(28)23-15-16-25-26(17-23)40-19-39-25)31(36)27(41-33)18-22-13-8-12-20-9-6-7-14-24(20)22/h3-18,30H,2,19H2,1H3/b27-18-/t30-/m0/s1.

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

ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98155594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).