ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H30N2O4S2 — CID 6081302

About ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6081302) has the molecular formula C35H30N2O4S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6081302
• Molecular Formula: C35H30N2O4S2
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.16
• IUPAC Name: ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2C1c1ccc(SC)cc1
• InChI: InChI=1S/C35H30N2O4S2/c1-4-40-34(39)31-22(2)36-35-37(32(31)25-14-18-28(42-3)19-15-25)33(38)30(43-35)20-23-12-16-27(17-13-23)41-21-26-10-7-9-24-8-5-6-11-29(24)26/h5-20,32H,4,21H2,1-3H3/b30-20-
• InChIKey: XXHGOPDGLLYNGX-COEJQBHMSA-N
• XLogP: 6.25
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6081302) is ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2C1c1ccc(SC)cc1.

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

The InChIKey is XXHGOPDGLLYNGX-COEJQBHMSA-N. The full InChI is InChI=1S/C35H30N2O4S2/c1-4-40-34(39)31-22(2)36-35-37(32(31)25-14-18-28(42-3)19-15-25)33(38)30(43-35)20-23-12-16-27(17-13-23)41-21-26-10-7-9-24-8-5-6-11-29(24)26/h5-20,32H,4,21H2,1-3H3/b30-20-.

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

ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6081302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).