2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C25H18ClN3O4S3 — CID 6078754

About 2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 6078754) has the molecular formula C25H18ClN3O4S3 and a molecular weight of 556.09 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 6078754
• Molecular Formula: C25H18ClN3O4S3
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.01
• IUPAC Name: 2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1ccc(Sc2ccc(/C=C3\SC(=S)N(NC(=O)c4ccc(C)cc4Cl)C3=O)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C25H18ClN3O4S3/c1-14-3-7-17(8-4-14)35-21-10-6-16(12-20(21)29(32)33)13-22-24(31)28(25(34)36-22)27-23(30)18-9-5-15(2)11-19(18)26/h3-13H,1-2H3,(H,27,30)/b22-13-
• InChIKey: BWRUJAUJVSWWSY-XKZIYDEJSA-N
• XLogP: 6.56
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	6.56
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-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 6078754) is 2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(Sc2ccc(/C=C3\SC(=S)N(NC(=O)c4ccc(C)cc4Cl)C3=O)cc2[N+](=O)[O-])cc1.

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

The InChIKey is BWRUJAUJVSWWSY-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H18ClN3O4S3/c1-14-3-7-17(8-4-14)35-21-10-6-16(12-20(21)29(32)33)13-22-24(31)28(25(34)36-22)27-23(30)18-9-5-15(2)11-19(18)26/h3-13H,1-2H3,(H,27,30)/b22-13-.

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

2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 556.09 g/mol, XLogP of 6.56, 6 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-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 6078754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).