(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C32H29N3O3S2 — CID 6192472

About (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6192472) has the molecular formula C32H29N3O3S2 and a molecular weight of 567.74 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6192472
• Molecular Formula: C32H29N3O3S2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.17
• IUPAC Name: (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(CC4CCCO4)C3=O)c2)cc1
• InChI: InChI=1S/C32H29N3O3S2/c1-22-12-14-23(15-13-22)21-38-27-10-5-7-24(17-27)30-25(19-35(33-30)26-8-3-2-4-9-26)18-29-31(36)34(32(39)40-29)20-28-11-6-16-37-28/h2-5,7-10,12-15,17-19,28H,6,11,16,20-21H2,1H3/b29-18-
• InChIKey: DOLKDGCUOPXXQR-MIXAMLLLSA-N
• XLogP: 6.81
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6192472) is (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3/C=C3\SC(=S)N(CC4CCCO4)C3=O)c2)cc1.

What is the InChIKey of (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DOLKDGCUOPXXQR-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H29N3O3S2/c1-22-12-14-23(15-13-22)21-38-27-10-5-7-24(17-27)30-25(19-35(33-30)26-8-3-2-4-9-26)18-29-31(36)34(32(39)40-29)20-28-11-6-16-37-28/h2-5,7-10,12-15,17-19,28H,6,11,16,20-21H2,1H3/b29-18-.

What are the key properties of (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 567.74 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6192472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).