2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H20ClN3O2S2 — CID 5261703

About 2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 5261703) has the molecular formula C26H20ClN3O2S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 5261703
• Molecular Formula: C26H20ClN3O2S2
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.07
• IUPAC Name: 2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)n2c(sc(=Cc3ccccc3Cl)c2=O)=N1
• InChI: InChI=1S/C26H20ClN3O2S2/c1-15-8-3-6-11-19(15)29-24(31)22-16(2)28-26-30(23(22)20-12-7-13-33-20)25(32)21(34-26)14-17-9-4-5-10-18(17)27/h3-14,23H,1-2H3,(H,29,31)
• InChIKey: SOHWUCKJBRBLAM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 63.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 5261703) is 2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)n2c(sc(=Cc3ccccc3Cl)c2=O)=N1.

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

The InChIKey is SOHWUCKJBRBLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S2/c1-15-8-3-6-11-19(15)29-24(31)22-16(2)28-26-30(23(22)20-12-7-13-33-20)25(32)21(34-26)14-17-9-4-5-10-18(17)27/h3-14,23H,1-2H3,(H,29,31).

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

2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5261703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).