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

C21H12Cl3N3O4S — CID 137077412

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137077412) has the molecular formula C21H12Cl3N3O4S and a molecular weight of 508.77 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137077412
• Molecular Formula: C21H12Cl3N3O4S
• Molecular Weight: 508.77 g/mol
• Exact Mass: 506.96
• IUPAC Name: (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)S1
• InChI: InChI=1S/C21H12Cl3N3O4S/c1-10-13(22)3-2-4-16(10)25-21-26-20(28)19(32-21)7-11-5-6-18(31-11)12-8-17(27(29)30)15(24)9-14(12)23/h2-9H,1H3,(H,25,26,28)/b19-7+
• InChIKey: JQIROQUPEPOQNU-FBCYGCLPSA-N
• XLogP: 7.02
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.77
LogP ≤ 5	7.02
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 (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137077412) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)S1.

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

The InChIKey is JQIROQUPEPOQNU-FBCYGCLPSA-N. The full InChI is InChI=1S/C21H12Cl3N3O4S/c1-10-13(22)3-2-4-16(10)25-21-26-20(28)19(32-21)7-11-5-6-18(31-11)12-8-17(27(29)30)15(24)9-14(12)23/h2-9H,1H3,(H,25,26,28)/b19-7+.

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 508.77 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137077412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).