2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C35H24BrFN4O3S — CID 4232212

About 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4232212) has the molecular formula C35H24BrFN4O3S and a molecular weight of 679.57 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4232212
• Molecular Formula: C35H24BrFN4O3S
• Molecular Weight: 679.57 g/mol
• Exact Mass: 678.07
• IUPAC Name: 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)n2c(sc(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)c2=O)=N1
• InChI: InChI=1S/C35H24BrFN4O3S/c1-21-31(33(42)40-27-9-3-2-4-10-27)32(23-12-14-26(37)15-13-23)41-34(43)30(45-35(41)39-21)18-22-11-16-29(28(36)17-22)44-20-25-8-6-5-7-24(25)19-38/h2-18,32H,20H2,1H3,(H,40,42)
• InChIKey: FHHBCWOVTJPNQW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 96.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.57
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4232212) is 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)n2c(sc(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)c2=O)=N1.

What is the InChIKey of 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is FHHBCWOVTJPNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BrFN4O3S/c1-21-31(33(42)40-27-9-3-2-4-10-27)32(23-12-14-26(37)15-13-23)41-34(43)30(45-35(41)39-21)18-22-11-16-29(28(36)17-22)44-20-25-8-6-5-7-24(25)19-38/h2-18,32H,20H2,1H3,(H,40,42).

What are the key properties of 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 679.57 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4232212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).