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

C26H23N5O2S — CID 4773853

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

2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4773853) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4773853
• Molecular Formula: C26H23N5O2S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)n2c(sc(=Cc3cn(C)nc3C)c2=O)=N1
• InChI: InChI=1S/C26H23N5O2S/c1-16-19(15-30(3)29-16)14-21-25(33)31-23(18-10-6-4-7-11-18)22(17(2)27-26(31)34-21)24(32)28-20-12-8-5-9-13-20/h4-15,23H,1-3H3,(H,28,32)
• InChIKey: VUVSFJLFXHSBPP-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4773853) is 2-[(1,3-dimethylpyrazol-4-yl)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-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)n2c(sc(=Cc3cn(C)nc3C)c2=O)=N1.

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

The InChIKey is VUVSFJLFXHSBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-16-19(15-30(3)29-16)14-21-25(33)31-23(18-10-6-4-7-11-18)22(17(2)27-26(31)34-21)24(32)28-20-12-8-5-9-13-20/h4-15,23H,1-3H3,(H,28,32).

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

2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4773853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).