(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H13Cl2N3O4S — CID 137162292

About (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137162292) has the molecular formula C21H13Cl2N3O4S and a molecular weight of 474.33 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137162292
• Molecular Formula: C21H13Cl2N3O4S
• Molecular Weight: 474.33 g/mol
• Exact Mass: 473.00
• IUPAC Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1
• InChI: InChI=1S/C21H13Cl2N3O4S/c1-11-8-12(22)2-6-17(11)24-21-25-20(27)19(31-21)10-14-4-7-18(30-14)15-9-13(26(28)29)3-5-16(15)23/h2-10H,1H3,(H,24,25,27)/b19-10-
• InChIKey: LDBKQQCHMOWILQ-GRSHGNNSSA-N
• XLogP: 6.36
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.33
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137162292) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1.

What is the InChIKey of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is LDBKQQCHMOWILQ-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4S/c1-11-8-12(22)2-6-17(11)24-21-25-20(27)19(31-21)10-14-4-7-18(30-14)15-9-13(26(28)29)3-5-16(15)23/h2-10H,1H3,(H,24,25,27)/b19-10-.

What are the key properties of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 474.33 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137162292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).