(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H22BrN3O2S — CID 21208759

About (2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21208759) has the molecular formula C28H22BrN3O2S and a molecular weight of 544.47 g/mol. Its IUPAC name is (2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 21208759
• Molecular Formula: C28H22BrN3O2S
• Molecular Weight: 544.47 g/mol
• Exact Mass: 543.06
• IUPAC Name: (2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N1
• InChI: InChI=1S/C28H22BrN3O2S/c1-17-8-12-20(13-9-17)25-24(26(33)31-22-6-4-3-5-7-22)18(2)30-28-32(25)27(34)23(35-28)16-19-10-14-21(29)15-11-19/h3-16,25H,1-2H3,(H,31,33)/b23-16-
• InChIKey: LPBYDRWTXGWRES-KQWNVCNZSA-N
• XLogP: 4.94
• TPSA: 63.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.47
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21208759) is (2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N1.

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

The InChIKey is LPBYDRWTXGWRES-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H22BrN3O2S/c1-17-8-12-20(13-9-17)25-24(26(33)31-22-6-4-3-5-7-22)18(2)30-28-32(25)27(34)23(35-28)16-19-10-14-21(29)15-11-19/h3-16,25H,1-2H3,(H,31,33)/b23-16-.

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

(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 544.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21208759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).