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

C20H18N2O4S2 — CID 2144223

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

propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2144223) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2144223
• Molecular Formula: C20H18N2O4S2
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.07
• IUPAC Name: propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-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@H](c2cccs2)n2c(s/c(=C\c3ccco3)c2=O)=N1
• InChI: InChI=1S/C20H18N2O4S2/c1-11(2)26-19(24)16-12(3)21-20-22(17(16)14-7-5-9-27-14)18(23)15(28-20)10-13-6-4-8-25-13/h4-11,17H,1-3H3/b15-10-/t17-/m0/s1
• InChIKey: QZHLILSIUUZYIB-MJSCBBHESA-N
• XLogP: 2.84
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2144223) is propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-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 (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-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@H](c2cccs2)n2c(s/c(=C\c3ccco3)c2=O)=N1.

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

The InChIKey is QZHLILSIUUZYIB-MJSCBBHESA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-11(2)26-19(24)16-12(3)21-20-22(17(16)14-7-5-9-27-14)18(23)15(28-20)10-13-6-4-8-25-13/h4-11,17H,1-3H3/b15-10-/t17-/m0/s1.

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

propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2144223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).