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

C29H31ClN2O5S — CID 126050539

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

ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126050539) has the molecular formula C29H31ClN2O5S and a molecular weight of 555.10 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126050539
• Molecular Formula: C29H31ClN2O5S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.16
• IUPAC Name: ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OC(C)C)cc3)c2=O)=N1
• InChI: InChI=1S/C29H31ClN2O5S/c1-6-8-22-25(28(34)36-7-2)26(21-16-19(30)11-14-23(21)35-5)32-27(33)24(38-29(32)31-22)15-18-9-12-20(13-10-18)37-17(3)4/h9-17,26H,6-8H2,1-5H3/b24-15+/t26-/m1/s1
• InChIKey: NUJSXEMRJMHQBS-KMBIYUNPSA-N
• XLogP: 5.03
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126050539) is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OC(C)C)cc3)c2=O)=N1.

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

The InChIKey is NUJSXEMRJMHQBS-KMBIYUNPSA-N. The full InChI is InChI=1S/C29H31ClN2O5S/c1-6-8-22-25(28(34)36-7-2)26(21-16-19(30)11-14-23(21)35-5)32-27(33)24(38-29(32)31-22)15-18-9-12-20(13-10-18)37-17(3)4/h9-17,26H,6-8H2,1-5H3/b24-15+/t26-/m1/s1.

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

ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.10 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126050539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).