(5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C32H31N3O2S2 — CID 98143185

About (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98143185) has the molecular formula C32H31N3O2S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 98143185
• Molecular Formula: C32H31N3O2S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.19
• IUPAC Name: (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C32H31N3O2S2/c1-22(2)18-19-37-28-16-14-25(15-17-28)30-26(21-34(33-30)27-12-8-5-9-13-27)20-29-31(36)35(32(38)39-29)23(3)24-10-6-4-7-11-24/h4-17,20-23H,18-19H2,1-3H3/b29-20-/t23-/m1/s1
• InChIKey: LGJLJMJKJDNPMB-GYMPCLOZSA-N
• XLogP: 7.93
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98143185) is (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LGJLJMJKJDNPMB-GYMPCLOZSA-N. The full InChI is InChI=1S/C32H31N3O2S2/c1-22(2)18-19-37-28-16-14-25(15-17-28)30-26(21-34(33-30)27-12-8-5-9-13-27)20-29-31(36)35(32(38)39-29)23(3)24-10-6-4-7-11-24/h4-17,20-23H,18-19H2,1-3H3/b29-20-/t23-/m1/s1.

What are the key properties of (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 553.75 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98143185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).