2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C35H27F2N3O4S — CID 5071939

About 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 5071939) has the molecular formula C35H27F2N3O4S and a molecular weight of 623.68 g/mol. Its IUPAC name is 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 5071939
• Molecular Formula: C35H27F2N3O4S
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.17
• IUPAC Name: 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1COc1ccc(F)cc1F
• InChI: InChI=1S/C35H27F2N3O4S/c1-21-31(33(41)39-26-11-7-4-8-12-26)32(23-9-5-3-6-10-23)40-34(42)30(45-35(40)38-21)18-22-13-15-28(43-2)24(17-22)20-44-29-16-14-25(36)19-27(29)37/h3-19,32H,20H2,1-2H3,(H,39,41)
• InChIKey: NMAMDJXFIYKNOK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 5071939) is 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1COc1ccc(F)cc1F.

What is the InChIKey of 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is NMAMDJXFIYKNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F2N3O4S/c1-21-31(33(41)39-26-11-7-4-8-12-26)32(23-9-5-3-6-10-23)40-34(42)30(45-35(40)38-21)18-22-13-15-28(43-2)24(17-22)20-44-29-16-14-25(36)19-27(29)37/h3-19,32H,20H2,1-2H3,(H,39,41).

What are the key properties of 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5071939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).