propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H22N2O3S2 — CID 117069204

About propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 117069204) has the molecular formula C26H22N2O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 117069204
• Molecular Formula: C26H22N2O3S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.11
• IUPAC Name: propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccs2)n2c(s/c(=C/c3cccc4ccccc34)c2=O)=N1
• InChI: InChI=1S/C26H22N2O3S2/c1-15(2)31-25(30)22-16(3)27-26-28(23(22)20-12-7-13-32-20)24(29)21(33-26)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-15,23H,1-3H3/b21-14+
• InChIKey: AEOOJRFQGQHRJU-KGENOOAVSA-N
• XLogP: 4.40
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 117069204) is propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccs2)n2c(s/c(=C/c3cccc4ccccc34)c2=O)=N1.

What is the InChIKey of propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AEOOJRFQGQHRJU-KGENOOAVSA-N. The full InChI is InChI=1S/C26H22N2O3S2/c1-15(2)31-25(30)22-16(3)27-26-28(23(22)20-12-7-13-32-20)24(29)21(33-26)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-15,23H,1-3H3/b21-14+.

What are the key properties of propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 117069204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).