5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17N3O3S2 — CID 1325999

About 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1325999) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1325999
• Molecular Formula: C20H17N3O3S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.07
• IUPAC Name: 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN(C)c1ccc(C=CC=C2SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C20H17N3O3S2/c1-21(2)15-11-9-14(10-12-15)5-3-8-18-19(24)22(20(27)28-18)16-6-4-7-17(13-16)23(25)26/h3-13H,1-2H3
• InChIKey: QEDZTTJHROZHPN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 66.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1325999) is 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(C=CC=C2SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1.

What is the InChIKey of 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QEDZTTJHROZHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-21(2)15-11-9-14(10-12-15)5-3-8-18-19(24)22(20(27)28-18)16-6-4-7-17(13-16)23(25)26/h3-13H,1-2H3.

What are the key properties of 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1325999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).