5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H18N2O4S2 — CID 2905192

About 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2905192) has the molecular formula C24H18N2O4S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2905192
• Molecular Formula: C24H18N2O4S2
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.07
• IUPAC Name: 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2OCc2cccc3ccccc23)SC1=S
• InChI: InChI=1S/C24H18N2O4S2/c1-2-12-25-23(27)22(32-24(25)31)14-18-13-19(26(28)29)10-11-21(18)30-15-17-8-5-7-16-6-3-4-9-20(16)17/h2-11,13-14H,1,12,15H2
• InChIKey: AWEARWUUXVEKER-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.71
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': 'isolated_alkene', '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-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2905192) is 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2OCc2cccc3ccccc23)SC1=S.

What is the InChIKey of 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AWEARWUUXVEKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S2/c1-2-12-25-23(27)22(32-24(25)31)14-18-13-19(26(28)29)10-11-21(18)30-15-17-8-5-7-16-6-3-4-9-20(16)17/h2-11,13-14H,1,12,15H2.

What are the key properties of 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 462.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2905192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).