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

C19H15FN4O4S — CID 2436556

IUPACN-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H15FN4O4S/c1-2-21-19-23(16(10-29-19)13-5-3-4-6-14(13)20)22-9-12-7-17-18(28-11-27-17)8-15(12)24(25)26/h3-10H,2,11H2,1H3/b21-19-,22-9?
InChIKeyMXMMBWWZJMEYSL-WQVAXNGBSA-N
MW414.42 g/mol
LogP3.80
Rot. Bonds5

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

N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2436556) has the molecular formula C19H15FN4O4S and a molecular weight of 414.42 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID2436556
Molecular FormulaC19H15FN4O4S
Molecular Weight414.42 g/mol
Exact Mass414.08
IUPAC NameN-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H15FN4O4S/c1-2-21-19-23(16(10-29-19)13-5-3-4-6-14(13)20)22-9-12-7-17-18(28-11-27-17)8-15(12)24(25)26/h3-10H,2,11H2,1H3/b21-19-,22-9?
InChIKeyMXMMBWWZJMEYSL-WQVAXNGBSA-N
XLogP3.80
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620
3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6905994
4-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]-3-phenyl-5-sulfanyl-4H-1,2,4-triazole
CID 9558646
4-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]-3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazole
CID 9564716
(3-Methylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methylene]amine
CID 700609
2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 826835
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-(trifluoromethyl)aniline
CID 689215
2-(6-Nitro-1,3-benzodioxol-5-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2860380
(E)-N-(3,4-Dimethoxyphenyl)-1-(6-nitro-2H-1,3-benzodioxol-5-YL)methanimine
CID 3321185
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
CID 6903181
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-(trifluoromethoxy)aniline
CID 1379586
4-Fluoro-N-(4,5-(methylenedioxy)-2-nitrobenzylidene)aniline
CID 778932

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 2436556) is N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is MXMMBWWZJMEYSL-WQVAXNGBSA-N. The full InChI is InChI=1S/C19H15FN4O4S/c1-2-21-19-23(16(10-29-19)13-5-3-4-6-14(13)20)22-9-12-7-17-18(28-11-27-17)8-15(12)24(25)26/h3-10H,2,11H2,1H3/b21-19-,22-9?.
What are the key properties of N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 414.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2436556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).