(5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one

C32H29ClN4O2S — CID 98143661

About (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one (PubChem CID 98143661) has the molecular formula C32H29ClN4O2S and a molecular weight of 569.13 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 98143661
• Molecular Formula: C32H29ClN4O2S
• Molecular Weight: 569.13 g/mol
• Exact Mass: 568.17
• IUPAC Name: (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
• SMILES: C[C@H]1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4Cl)cc3)S2)C1
• InChI: InChI=1S/C32H29ClN4O2S/c1-22-8-7-17-36(19-22)32-34-31(38)29(40-32)18-25-20-37(26-10-3-2-4-11-26)35-30(25)23-13-15-27(16-14-23)39-21-24-9-5-6-12-28(24)33/h2-6,9-16,18,20,22H,7-8,17,19,21H2,1H3/b29-18-/t22-/m0/s1
• InChIKey: JLIUSQZHWCALQI-KFWCYXQISA-N
• XLogP: 7.47
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.13
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one (CID 98143661) is (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one is C[C@H]1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4Cl)cc3)S2)C1.

What is the InChIKey of (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?

The InChIKey is JLIUSQZHWCALQI-KFWCYXQISA-N. The full InChI is InChI=1S/C32H29ClN4O2S/c1-22-8-7-17-36(19-22)32-34-31(38)29(40-32)18-25-20-37(26-10-3-2-4-11-26)35-30(25)23-13-15-27(16-14-23)39-21-24-9-5-6-12-28(24)33/h2-6,9-16,18,20,22H,7-8,17,19,21H2,1H3/b29-18-/t22-/m0/s1.

What are the key properties of (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one?

(5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 569.13 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 98143661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).