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

C26H22ClN5O2S — CID 6388736

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

(2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 6388736) has the molecular formula C26H22ClN5O2S and a molecular weight of 504.02 g/mol. Its IUPAC name is (2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 6388736
• Molecular Formula: C26H22ClN5O2S
• Molecular Weight: 504.02 g/mol
• Exact Mass: 503.12
• IUPAC Name: (2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCn1ccc(/C=c2/sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1
• InChI: InChI=1S/C26H22ClN5O2S/c1-3-31-14-13-20(30-31)15-21-25(34)32-23(17-9-11-18(27)12-10-17)22(16(2)28-26(32)35-21)24(33)29-19-7-5-4-6-8-19/h4-15,23H,3H2,1-2H3,(H,29,33)/b21-15+
• InChIKey: FUBNQLDDXDNITQ-RCCKNPSSSA-N
• XLogP: 3.74
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.02
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 6388736) is (2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-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)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCn1ccc(/C=c2/sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1.

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

The InChIKey is FUBNQLDDXDNITQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H22ClN5O2S/c1-3-31-14-13-20(30-31)15-21-25(34)32-23(17-9-11-18(27)12-10-17)22(16(2)28-26(32)35-21)24(33)29-19-7-5-4-6-8-19/h4-15,23H,3H2,1-2H3,(H,29,33)/b21-15+.

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

(2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 504.02 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-(4-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 6388736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).