2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C25H18ClN3O5S2 — CID 126156324

About 2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126156324) has the molecular formula C25H18ClN3O5S2 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126156324
• Molecular Formula: C25H18ClN3O5S2
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.04
• IUPAC Name: 2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)SC2=S)c(Cl)c1
• InChI: InChI=1S/C25H18ClN3O5S2/c1-15-2-11-20(21(26)12-15)23(30)27-28-24(31)22(36-25(28)35)13-16-5-9-19(10-6-16)34-14-17-3-7-18(8-4-17)29(32)33/h2-13H,14H2,1H3,(H,27,30)/b22-13+
• InChIKey: YTXUDNUPOKDTFT-LPYMAVHISA-N
• XLogP: 5.68
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126156324) is 2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)SC2=S)c(Cl)c1.

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

The InChIKey is YTXUDNUPOKDTFT-LPYMAVHISA-N. The full InChI is InChI=1S/C25H18ClN3O5S2/c1-15-2-11-20(21(26)12-15)23(30)27-28-24(31)22(36-25(28)35)13-16-5-9-19(10-6-16)34-14-17-3-7-18(8-4-17)29(32)33/h2-13H,14H2,1H3,(H,27,30)/b22-13+.

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

2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 540.02 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methyl-N-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126156324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).