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

C27H18Cl2FN3O2S — CID 21168868

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

(2E)-2-[(2,3-dichlorophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21168868) has the molecular formula C27H18Cl2FN3O2S and a molecular weight of 538.43 g/mol. Its IUPAC name is (2E)-2-[(2,3-dichlorophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(2,3-dichlorophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 21168868
• Molecular Formula: C27H18Cl2FN3O2S
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.05
• IUPAC Name: (2E)-2-[(2,3-dichlorophenyl)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(s/c(=C/c3cccc(Cl)c3Cl)c2=O)=N1
• InChI: InChI=1S/C27H18Cl2FN3O2S/c1-15-22(25(34)32-19-7-3-2-4-8-19)24(16-10-12-18(30)13-11-16)33-26(35)21(36-27(33)31-15)14-17-6-5-9-20(28)23(17)29/h2-14,24H,1H3,(H,32,34)/b21-14+
• InChIKey: ONICLVZVLDVPGN-KGENOOAVSA-N
• XLogP: 5.32
• TPSA: 63.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2E)-2-[(2,3-dichlorophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21168868) is (2E)-2-[(2,3-dichlorophenyl)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 (2E)-2-[(2,3-dichlorophenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E)-2-[(2,3-dichlorophenyl)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(s/c(=C/c3cccc(Cl)c3Cl)c2=O)=N1.

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

The InChIKey is ONICLVZVLDVPGN-KGENOOAVSA-N. The full InChI is InChI=1S/C27H18Cl2FN3O2S/c1-15-22(25(34)32-19-7-3-2-4-8-19)24(16-10-12-18(30)13-11-16)33-26(35)21(36-27(33)31-15)14-17-6-5-9-20(28)23(17)29/h2-14,24H,1H3,(H,32,34)/b21-14+.

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

(2E)-2-[(2,3-dichlorophenyl)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 538.43 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2,3-dichlorophenyl)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 21168868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).