(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13N3O7S2 — CID 126353541

About (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126353541) has the molecular formula C18H13N3O7S2 and a molecular weight of 447.45 g/mol. Its IUPAC name is (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126353541
• Molecular Formula: C18H13N3O7S2
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.02
• IUPAC Name: (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H13N3O7S2/c1-19-17(22)15(30-18(19)29)8-10-4-3-5-14(27-2)16(10)28-13-7-6-11(20(23)24)9-12(13)21(25)26/h3-9H,1-2H3/b15-8-
• InChIKey: NBJNAJSUPUHVAC-NVNXTCNLSA-N
• XLogP: 4.13
• TPSA: 125.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126353541) is (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NBJNAJSUPUHVAC-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H13N3O7S2/c1-19-17(22)15(30-18(19)29)8-10-4-3-5-14(27-2)16(10)28-13-7-6-11(20(23)24)9-12(13)21(25)26/h3-9H,1-2H3/b15-8-.

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

(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 447.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126353541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).