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

C29H31ClN2O4S — CID 126030436

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

ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126030436) has the molecular formula C29H31ClN2O4S and a molecular weight of 539.10 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)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,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126030436
• Molecular Formula: C29H31ClN2O4S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.17
• IUPAC Name: ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)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/c3ccc(OC)c(Cl)c3)c2=O)=N1
• InChI: InChI=1S/C29H31ClN2O4S/c1-6-8-22-25(28(34)36-7-2)26(20-12-10-19(11-13-20)17(3)4)32-27(33)24(37-29(32)31-22)16-18-9-14-23(35-5)21(30)15-18/h9-17,26H,6-8H2,1-5H3/b24-16+/t26-/m1/s1
• InChIKey: KVJFCYSZWQCCKS-OCEWKHMESA-N
• XLogP: 5.36
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)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,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126030436) is ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)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,5R)-2-[(3-chloro-4-methoxyphenyl)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,5R)-2-[(3-chloro-4-methoxyphenyl)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/c3ccc(OC)c(Cl)c3)c2=O)=N1.

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

The InChIKey is KVJFCYSZWQCCKS-OCEWKHMESA-N. The full InChI is InChI=1S/C29H31ClN2O4S/c1-6-8-22-25(28(34)36-7-2)26(20-12-10-19(11-13-20)17(3)4)32-27(33)24(37-29(32)31-22)16-18-9-14-23(35-5)21(30)15-18/h9-17,26H,6-8H2,1-5H3/b24-16+/t26-/m1/s1.

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

ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)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 539.10 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)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 126030436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).