(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H17N3O3S2 — CID 124650363

About (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124650363) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124650363
• Molecular Formula: C22H17N3O3S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.07
• IUPAC Name: (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1ccccc1
• InChI: InChI=1S/C22H17N3O3S2/c1-14-12-16(15(2)23(14)17-6-4-3-5-7-17)13-20-21(26)24(22(29)30-20)18-8-10-19(11-9-18)25(27)28/h3-13H,1-2H3/b20-13-
• InChIKey: XXNVAMSSWLLZEH-MOSHPQCFSA-N
• XLogP: 5.41
• TPSA: 68.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.41
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': 'pyrrole_A(118)', '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'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124650363) is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1ccccc1.

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

The InChIKey is XXNVAMSSWLLZEH-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-14-12-16(15(2)23(14)17-6-4-3-5-7-17)13-20-21(26)24(22(29)30-20)18-8-10-19(11-9-18)25(27)28/h3-13H,1-2H3/b20-13-.

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

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 435.53 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124650363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).