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

C23H13Cl2N3O4S3 — CID 126336733

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

4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126336733) has the molecular formula C23H13Cl2N3O4S3 and a molecular weight of 562.48 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126336733
• Molecular Formula: C23H13Cl2N3O4S3
• Molecular Weight: 562.48 g/mol
• Exact Mass: 560.94
• IUPAC Name: 4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: O=C(NN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)SC1=S)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H13Cl2N3O4S3/c24-15-4-2-14(3-5-15)21(29)26-27-22(30)20(35-23(27)33)12-13-1-10-19(18(11-13)28(31)32)34-17-8-6-16(25)7-9-17/h1-12H,(H,26,29)/b20-12-
• InChIKey: KWXCONURDMGSGE-NDENLUEZSA-N
• XLogP: 6.60
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	6.60
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 4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126336733) is 4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)SC1=S)c1ccc(Cl)cc1.

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

The InChIKey is KWXCONURDMGSGE-NDENLUEZSA-N. The full InChI is InChI=1S/C23H13Cl2N3O4S3/c24-15-4-2-14(3-5-15)21(29)26-27-22(30)20(35-23(27)33)12-13-1-10-19(18(11-13)28(31)32)34-17-8-6-16(25)7-9-17/h1-12H,(H,26,29)/b20-12-.

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

4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 562.48 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126336733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).