(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H19N3O4S2 — CID 126204226

About (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126204226) has the molecular formula C23H19N3O4S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126204226
• Molecular Formula: C23H19N3O4S2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.08
• IUPAC Name: (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)n1N1C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S
• InChI: InChI=1S/C23H19N3O4S2/c1-15-7-8-16(2)24(15)25-22(27)21(32-23(25)31)13-18-5-3-4-6-20(18)30-14-17-9-11-19(12-10-17)26(28)29/h3-13H,14H2,1-2H3/b21-13-
• InChIKey: UBVSQKRMIGRASZ-BKUYFWCQSA-N
• XLogP: 5.13
• TPSA: 77.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	5.13
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-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126204226) is (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)n1N1C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S.

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

The InChIKey is UBVSQKRMIGRASZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H19N3O4S2/c1-15-7-8-16(2)24(15)25-22(27)21(32-23(25)31)13-18-5-3-4-6-20(18)30-14-17-9-11-19(12-10-17)26(28)29/h3-13H,14H2,1-2H3/b21-13-.

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

(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126204226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).