(5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H18F4N4O3S2 — CID 135461393

About (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135461393) has the molecular formula C27H18F4N4O3S2 and a molecular weight of 586.59 g/mol. Its IUPAC name is (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 135461393
• Molecular Formula: C27H18F4N4O3S2
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.08
• IUPAC Name: (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-n2c(O)c(/N=N/c3ccc(/C=C4\SC(=S)NC4=O)cc3O)c3c(F)cc(C(F)(F)F)cc32)cc1C
• InChI: InChI=1S/C27H18F4N4O3S2/c1-12-3-5-16(7-13(12)2)35-19-11-15(27(29,30)31)10-17(28)22(19)23(25(35)38)34-33-18-6-4-14(8-20(18)36)9-21-24(37)32-26(39)40-21/h3-11,36,38H,1-2H3,(H,32,37,39)/b21-9-,34-33+
• InChIKey: NCJFWGSTSUVUSV-SNUBVKAISA-N
• XLogP: 7.72
• TPSA: 99.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135461393) is (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-n2c(O)c(/N=N/c3ccc(/C=C4\SC(=S)NC4=O)cc3O)c3c(F)cc(C(F)(F)F)cc32)cc1C.

What is the InChIKey of (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NCJFWGSTSUVUSV-SNUBVKAISA-N. The full InChI is InChI=1S/C27H18F4N4O3S2/c1-12-3-5-16(7-13(12)2)35-19-11-15(27(29,30)31)10-17(28)22(19)23(25(35)38)34-33-18-6-4-14(8-20(18)36)9-21-24(37)32-26(39)40-21/h3-11,36,38H,1-2H3,(H,32,37,39)/b21-9-,34-33+.

What are the key properties of (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 586.59 g/mol, XLogP of 7.72, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135461393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).