ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H35FN2O4S — CID 11840007

About ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11840007) has the molecular formula C31H35FN2O4S and a molecular weight of 550.70 g/mol. Its IUPAC name is ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 11840007
• Molecular Formula: C31H35FN2O4S
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.23
• IUPAC Name: ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C31H35FN2O4S/c1-9-38-28(37)24-17(2)33-29-34(25(24)19-10-12-20(32)13-11-19)27(36)23(39-29)16-18-14-21(30(3,4)5)26(35)22(15-18)31(6,7)8/h10-16,25,35H,9H2,1-8H3/b23-16+
• InChIKey: JFZRCDJWBYGKIK-XQNSMLJCSA-N
• XLogP: 5.24
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11840007) is ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n2C1c1ccc(F)cc1.

What is the InChIKey of ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JFZRCDJWBYGKIK-XQNSMLJCSA-N. The full InChI is InChI=1S/C31H35FN2O4S/c1-9-38-28(37)24-17(2)33-29-34(25(24)19-10-12-20(32)13-11-19)27(36)23(39-29)16-18-14-21(30(3,4)5)26(35)22(15-18)31(6,7)8/h10-16,25,35H,9H2,1-8H3/b23-16+.

What are the key properties of ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11840007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).