4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

C20H14Cl2N4O4S — CID 23905103

About 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23905103) has the molecular formula C20H14Cl2N4O4S and a molecular weight of 477.33 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
• PubChem CID: 23905103
• Molecular Formula: C20H14Cl2N4O4S
• Molecular Weight: 477.33 g/mol
• Exact Mass: 476.01
• IUPAC Name: 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
• SMILES: C=CC/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C20H14Cl2N4O4S/c1-2-5-23-20-25(17(10-31-20)12-3-4-14(21)15(22)6-12)24-9-13-7-18-19(30-11-29-18)8-16(13)26(27)28/h2-4,6-10H,1,5,11H2/b23-20-,24-9?
• InChIKey: NBTHZOSIYBSQIB-QLZSLHJKSA-N
• XLogP: 5.13
• TPSA: 91.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.33
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?

The IUPAC name of 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 23905103) is 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?

The canonical SMILES for 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?

The InChIKey is NBTHZOSIYBSQIB-QLZSLHJKSA-N. The full InChI is InChI=1S/C20H14Cl2N4O4S/c1-2-5-23-20-25(17(10-31-20)12-3-4-14(21)15(22)6-12)24-9-13-7-18-19(30-11-29-18)8-16(13)26(27)28/h2-4,6-10H,1,5,11H2/b23-20-,24-9?.

What are the key properties of 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?

4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 477.33 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23905103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).