ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H33N3O4S — CID 141480159

About ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 141480159) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 141480159
• Molecular Formula: C27H33N3O4S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.22
• IUPAC Name: ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2C1C1CCCCC1
• InChI: InChI=1S/C27H33N3O4S/c1-3-34-26(32)23-18(2)28-27-30(24(23)20-7-5-4-6-8-20)25(31)22(35-27)17-19-9-11-21(12-10-19)29-13-15-33-16-14-29/h9-12,17,20,24H,3-8,13-16H2,1-2H3/b22-17-
• InChIKey: UOMADBFSWVJYFL-XLNRJJMWSA-N
• XLogP: 3.17
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 141480159) is ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2C1C1CCCCC1.

What is the InChIKey of ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UOMADBFSWVJYFL-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-3-34-26(32)23-18(2)28-27-30(24(23)20-7-5-4-6-8-20)25(31)22(35-27)17-19-9-11-21(12-10-19)29-13-15-33-16-14-29/h9-12,17,20,24H,3-8,13-16H2,1-2H3/b22-17-.

What are the key properties of ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 495.65 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-cyclohexyl-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 141480159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).