2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C24H15ClN4O7S2 — CID 126150726

About 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 126150726) has the molecular formula C24H15ClN4O7S2 and a molecular weight of 570.99 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 126150726
• Molecular Formula: C24H15ClN4O7S2
• Molecular Weight: 570.99 g/mol
• Exact Mass: 570.01
• IUPAC Name: 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])SC2=S)c(Cl)c1
• InChI: InChI=1S/C24H15ClN4O7S2/c1-13-6-8-16(17(25)10-13)22(30)26-27-23(31)21(38-24(27)37)11-14-4-2-3-5-19(14)36-20-9-7-15(28(32)33)12-18(20)29(34)35/h2-12H,1H3,(H,26,30)/b21-11+
• InChIKey: YMUCDEDHDRUGFP-SRZZPIQSSA-N
• XLogP: 5.80
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.99
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
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 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 126150726) is 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The canonical SMILES for 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])SC2=S)c(Cl)c1.

What is the InChIKey of 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The InChIKey is YMUCDEDHDRUGFP-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H15ClN4O7S2/c1-13-6-8-16(17(25)10-13)22(30)26-27-23(31)21(38-24(27)37)11-14-4-2-3-5-19(14)36-20-9-7-15(28(32)33)12-18(20)29(34)35/h2-12H,1H3,(H,26,30)/b21-11+.

What are the key properties of 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 570.99 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 126150726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).