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

C28H29ClN2O5S — CID 126022366

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

propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126022366) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126022366
• Molecular Formula: C28H29ClN2O5S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.15
• IUPAC Name: propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1
• InChI: InChI=1S/C28H29ClN2O5S/c1-6-13-35-20-10-7-18(8-11-20)14-23-26(32)31-25(21-15-19(29)9-12-22(21)34-5)24(27(33)36-16(2)3)17(4)30-28(31)37-23/h7-12,14-16,25H,6,13H2,1-5H3/b23-14+/t25-/m0/s1
• InChIKey: FSIBIKSZJPOADN-ZDGAQAAHSA-N
• XLogP: 4.64
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126022366) is propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1.

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

The InChIKey is FSIBIKSZJPOADN-ZDGAQAAHSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-6-13-35-20-10-7-18(8-11-20)14-23-26(32)31-25(21-15-19(29)9-12-22(21)34-5)24(27(33)36-16(2)3)17(4)30-28(31)37-23/h7-12,14-16,25H,6,13H2,1-5H3/b23-14+/t25-/m0/s1.

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

propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.07 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126022366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).