propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27ClN2O5S — CID 126024241

About propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126024241) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126024241
• Molecular Formula: C27H27ClN2O5S
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.13
• IUPAC Name: propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(Cl)c4)c(=O)n32)cc1
• InChI: InChI=1S/C27H27ClN2O5S/c1-6-34-19-10-8-18(9-11-19)24-23(26(32)35-15(2)3)16(4)29-27-30(24)25(31)22(36-27)14-17-7-12-21(33-5)20(28)13-17/h7-15,24H,6H2,1-5H3/b22-14-/t24-/m1/s1
• InChIKey: GKXRFILQDWJGPF-IGSWSUAKSA-N
• XLogP: 4.25
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	4.25
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-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126024241) is propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OC)c(Cl)c4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GKXRFILQDWJGPF-IGSWSUAKSA-N. The full InChI is InChI=1S/C27H27ClN2O5S/c1-6-34-19-10-8-18(9-11-19)24-23(26(32)35-15(2)3)16(4)29-27-30(24)25(31)22(36-27)14-17-7-12-21(33-5)20(28)13-17/h7-15,24H,6H2,1-5H3/b22-14-/t24-/m1/s1.

What are the key properties of propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 527.04 g/mol, XLogP of 4.25, 7 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-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126024241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).