(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H13ClN2O7S — CID 124640798

About (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124640798) has the molecular formula C19H13ClN2O7S and a molecular weight of 448.84 g/mol. Its IUPAC name is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124640798
• Molecular Formula: C19H13ClN2O7S
• Molecular Weight: 448.84 g/mol
• Exact Mass: 448.01
• IUPAC Name: (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H13ClN2O7S/c1-27-14-3-2-10(4-13(14)22(25)26)5-17-18(23)21(19(24)30-17)8-11-6-15-16(7-12(11)20)29-9-28-15/h2-7H,8-9H2,1H3/b17-5+
• InChIKey: VXSRKOIFKBPIMK-YAXRCOADSA-N
• XLogP: 4.22
• TPSA: 108.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.84
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124640798) is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1[N+](=O)[O-].

What is the InChIKey of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is VXSRKOIFKBPIMK-YAXRCOADSA-N. The full InChI is InChI=1S/C19H13ClN2O7S/c1-27-14-3-2-10(4-13(14)22(25)26)5-17-18(23)21(19(24)30-17)8-11-6-15-16(7-12(11)20)29-9-28-15/h2-7H,8-9H2,1H3/b17-5+.

What are the key properties of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 448.84 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124640798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).