(2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C27H24ClN5O2S — CID 997483

About (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 997483) has the molecular formula C27H24ClN5O2S and a molecular weight of 518.04 g/mol. Its IUPAC name is (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 997483
• Molecular Formula: C27H24ClN5O2S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.13
• IUPAC Name: (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1
• InChI: InChI=1S/C27H24ClN5O2S/c1-4-32-15-19(16(2)31-32)14-22-26(35)33-24(18-10-12-20(28)13-11-18)23(17(3)29-27(33)36-22)25(34)30-21-8-6-5-7-9-21/h5-15,24H,4H2,1-3H3,(H,30,34)/b22-14+/t24-/m1/s1
• InChIKey: PKQVKZITWXOMKF-MGSPXPDISA-N
• XLogP: 4.05
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 997483) is (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1.

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

The InChIKey is PKQVKZITWXOMKF-MGSPXPDISA-N. The full InChI is InChI=1S/C27H24ClN5O2S/c1-4-32-15-19(16(2)31-32)14-22-26(35)33-24(18-10-12-20(28)13-11-18)23(17(3)29-27(33)36-22)25(34)30-21-8-6-5-7-9-21/h5-15,24H,4H2,1-3H3,(H,30,34)/b22-14+/t24-/m1/s1.

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

(2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 518.04 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 997483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).