ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H35ClN2O4S — CID 126028156

About ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126028156) has the molecular formula C31H35ClN2O4S and a molecular weight of 567.15 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126028156
• Molecular Formula: C31H35ClN2O4S
• Molecular Weight: 567.15 g/mol
• Exact Mass: 566.20
• IUPAC Name: ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3cc(Cl)ccc3OC(C)C)c2=O)=N1
• InChI: InChI=1S/C31H35ClN2O4S/c1-7-9-24-27(30(36)37-8-2)28(21-12-10-20(11-13-21)18(3)4)34-29(35)26(39-31(34)33-24)17-22-16-23(32)14-15-25(22)38-19(5)6/h10-19,28H,7-9H2,1-6H3/b26-17+/t28-/m0/s1
• InChIKey: NYHDEGXZHUDRPY-RGFRMHDHSA-N
• XLogP: 6.14
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.15
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126028156) is ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3cc(Cl)ccc3OC(C)C)c2=O)=N1.

What is the InChIKey of ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NYHDEGXZHUDRPY-RGFRMHDHSA-N. The full InChI is InChI=1S/C31H35ClN2O4S/c1-7-9-24-27(30(36)37-8-2)28(21-12-10-20(11-13-21)18(3)4)34-29(35)26(39-31(34)33-24)17-22-16-23(32)14-15-25(22)38-19(5)6/h10-19,28H,7-9H2,1-6H3/b26-17+/t28-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.15 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126028156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).