ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H28N2O4S2 — CID 99658167

About ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99658167) has the molecular formula C37H28N2O4S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99658167
• Molecular Formula: C37H28N2O4S2
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.15
• IUPAC Name: ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2[C@H]1c1cccs1
• InChI: InChI=1S/C37H28N2O4S2/c1-2-42-36(41)32-33(26-11-4-3-5-12-26)38-37-39(34(32)30-16-9-21-44-30)35(40)31(45-37)22-24-17-19-28(20-18-24)43-23-27-14-8-13-25-10-6-7-15-29(25)27/h3-22,34H,2,23H2,1H3/b31-22+/t34-/m0/s1
• InChIKey: JYNKZXDBRHXAQP-HBMWKUFKSA-N
• XLogP: 6.73
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99658167) is ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2[C@H]1c1cccs1.

What is the InChIKey of ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JYNKZXDBRHXAQP-HBMWKUFKSA-N. The full InChI is InChI=1S/C37H28N2O4S2/c1-2-42-36(41)32-33(26-11-4-3-5-12-26)38-37-39(34(32)30-16-9-21-44-30)35(40)31(45-37)22-24-17-19-28(20-18-24)43-23-27-14-8-13-25-10-6-7-15-29(25)27/h3-22,34H,2,23H2,1H3/b31-22+/t34-/m0/s1.

What are the key properties of ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.78 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99658167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).