(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine

C18H14F2N4O3S — CID 6904028

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14F2N4O3S/c1-21-18-23(22-10-13-4-2-3-5-15(13)24(25)26)16(11-28-18)12-6-8-14(9-7-12)27-17(19)20/h2-11,17H,1H3/b21-18-,22-10+
InChIKeyAGTJZFMJBSBSNX-HNRAKDTKSA-N
MW404.40 g/mol
LogP4.14
Rot. Bonds6

About (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine

(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6904028) has the molecular formula C18H14F2N4O3S and a molecular weight of 404.40 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6904028
Molecular FormulaC18H14F2N4O3S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14F2N4O3S/c1-21-18-23(22-10-13-4-2-3-5-15(13)24(25)26)16(11-28-18)12-6-8-14(9-7-12)27-17(19)20/h2-11,17H,1H3/b21-18-,22-10+
InChIKeyAGTJZFMJBSBSNX-HNRAKDTKSA-N
XLogP4.14
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 6905517
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
N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23850330
4-(4-bromophenyl)-3-[(2-bromophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 5137848
2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 136799832
4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2436403
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 6905940
4-[4-(difluoromethoxy)phenyl]-3-[(2,6-difluorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 2451474
4-[3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-methylimino-1,3-thiazol-4-yl]benzene-1,3-diol
CID 46699163
4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23995823
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2365148

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6904028) is (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is AGTJZFMJBSBSNX-HNRAKDTKSA-N. The full InChI is InChI=1S/C18H14F2N4O3S/c1-21-18-23(22-10-13-4-2-3-5-15(13)24(25)26)16(11-28-18)12-6-8-14(9-7-12)27-17(19)20/h2-11,17H,1H3/b21-18-,22-10+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 404.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6904028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).