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

C20H15FN4O4S — CID 2436368

IUPAC4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C20H15FN4O4S/c1-2-7-22-20-24(17(11-30-20)14-5-3-4-6-15(14)21)23-10-13-8-18-19(29-12-28-18)9-16(13)25(26)27/h2-6,8-11H,1,7,12H2/b22-20-,23-10?
InChIKeyCBSJWEBXIINGHG-KWCKMGGASA-N
MW426.43 g/mol
LogP3.96
Rot. Bonds6

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

4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 2436368) has the molecular formula C20H15FN4O4S and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID2436368
Molecular FormulaC20H15FN4O4S
Molecular Weight426.43 g/mol
Exact Mass426.08
IUPAC Name4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C20H15FN4O4S/c1-2-7-22-20-24(17(11-30-20)14-5-3-4-6-15(14)21)23-10-13-8-18-19(29-12-28-18)9-16(13)25(26)27/h2-6,8-11H,1,7,12H2/b22-20-,23-10?
InChIKeyCBSJWEBXIINGHG-KWCKMGGASA-N
XLogP3.96
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 2436368) is 4-(2-fluorophenyl)-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-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is CBSJWEBXIINGHG-KWCKMGGASA-N. The full InChI is InChI=1S/C20H15FN4O4S/c1-2-7-22-20-24(17(11-30-20)14-5-3-4-6-15(14)21)23-10-13-8-18-19(29-12-28-18)9-16(13)25(26)27/h2-6,8-11H,1,7,12H2/b22-20-,23-10?.
What are the key properties of 4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 426.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2436368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).