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

C22H18F2N4O5S — CID 2457510

IUPAC4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C22H18F2N4O5S/c1-13(2)9-25-22-27(18(11-34-22)14-3-5-16(6-4-14)33-21(23)24)26-10-15-7-19-20(32-12-31-19)8-17(15)28(29)30/h3-8,10-11,21H,1,9,12H2,2H3/b25-22-,26-10?
InChIKeyRNORZLABXCXLCN-RSHBVWABSA-N
MW488.47 g/mol
LogP4.81
Rot. Bonds8

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

4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2457510) has the molecular formula C22H18F2N4O5S and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID2457510
Molecular FormulaC22H18F2N4O5S
Molecular Weight488.47 g/mol
Exact Mass488.10
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C22H18F2N4O5S/c1-13(2)9-25-22-27(18(11-34-22)14-3-5-16(6-4-14)33-21(23)24)26-10-15-7-19-20(32-12-31-19)8-17(15)28(29)30/h3-8,10-11,21H,1,9,12H2,2H3/b25-22-,26-10?
InChIKeyRNORZLABXCXLCN-RSHBVWABSA-N
XLogP4.81
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

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
(E)-4-[4-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6905360
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-(trifluoromethyl)aniline
CID 689215
(E)-N-(3,4-Dimethoxyphenyl)-1-(6-nitro-2H-1,3-benzodioxol-5-YL)methanimine
CID 3321185
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-(trifluoromethoxy)aniline
CID 1379586
4-[4-(difluoromethoxy)phenyl]-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 2377355
4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 2389328
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine
CID 2390689
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2401264
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2436332

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 2457510) is 4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is RNORZLABXCXLCN-RSHBVWABSA-N. The full InChI is InChI=1S/C22H18F2N4O5S/c1-13(2)9-25-22-27(18(11-34-22)14-3-5-16(6-4-14)33-21(23)24)26-10-15-7-19-20(32-12-31-19)8-17(15)28(29)30/h3-8,10-11,21H,1,9,12H2,2H3/b25-22-,26-10?.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 488.47 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2457510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).