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

C19H14F2N4O5S — CID 6905517

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H14F2N4O5S/c1-22-19-24(15(9-31-19)11-2-4-13(5-3-11)30-18(20)21)23-8-12-6-16-17(29-10-28-16)7-14(12)25(26)27/h2-9,18H,10H2,1H3/b22-19-,23-8+
InChIKeyMINRNADOXMLHGW-IAYRYLBSSA-N
MW448.41 g/mol
LogP3.87
Rot. Bonds6

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

(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6905517) has the molecular formula C19H14F2N4O5S and a molecular weight of 448.41 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6905517
Molecular FormulaC19H14F2N4O5S
Molecular Weight448.41 g/mol
Exact Mass448.07
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H14F2N4O5S/c1-22-19-24(15(9-31-19)11-2-4-13(5-3-11)30-18(20)21)23-8-12-6-16-17(29-10-28-16)7-14(12)25(26)27/h2-9,18H,10H2,1H3/b22-19-,23-8+
InChIKeyMINRNADOXMLHGW-IAYRYLBSSA-N
XLogP3.87
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2490273
N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23993974
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904028
N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2366125
N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23934163
4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23995823
4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23911814
3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
CID 23829130
4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23905103
N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23852538
4-(2,5-dimethoxyphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23850523
4-(2,5-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23995230

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 6905517) is (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is MINRNADOXMLHGW-IAYRYLBSSA-N. The full InChI is InChI=1S/C19H14F2N4O5S/c1-22-19-24(15(9-31-19)11-2-4-13(5-3-11)30-18(20)21)23-8-12-6-16-17(29-10-28-16)7-14(12)25(26)27/h2-9,18H,10H2,1H3/b22-19-,23-8+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 448.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6905517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).