(5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H19N3O3S3 — CID 126357054

About (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126357054) has the molecular formula C26H19N3O3S3 and a molecular weight of 517.66 g/mol. Its IUPAC name is (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126357054
• Molecular Formula: C26H19N3O3S3
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.06
• IUPAC Name: (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CSc1cccc(N2C(=O)/C(=C/c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)SC2=S)c1
• InChI: InChI=1S/C26H19N3O3S3/c1-34-21-6-4-5-20(14-21)28-25(30)24(35-26(28)33)13-18-16-27(23-8-3-2-7-22(18)23)15-17-9-11-19(12-10-17)29(31)32/h2-14,16H,15H2,1H3/b24-13-
• InChIKey: UAFLFVFHJFFEGN-CFRMEGHHSA-N
• XLogP: 6.73
• TPSA: 68.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	6.73
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126357054) is (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CSc1cccc(N2C(=O)/C(=C/c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)SC2=S)c1.

What is the InChIKey of (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UAFLFVFHJFFEGN-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H19N3O3S3/c1-34-21-6-4-5-20(14-21)28-25(30)24(35-26(28)33)13-18-16-27(23-8-3-2-7-22(18)23)15-17-9-11-19(12-10-17)29(31)32/h2-14,16H,15H2,1H3/b24-13-.

What are the key properties of (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 517.66 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-methylsulfanylphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126357054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).