4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C20H14BrF6N3O2S — CID 155529919

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1cc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(Br)c1OC
InChIInChI=1S/C20H14BrF6N3O2S/c1-31-16-4-10(3-14(21)17(16)32-2)8-28-30-18-29-15(9-33-18)11-5-12(19(22,23)24)7-13(6-11)20(25,26)27/h3-9H,1-2H3,(H,29,30)/b28-8+
InChIKeyDMZXPXLRWHQDDI-YLKCYHHESA-N
MW554.31 g/mol
LogP7.07
Rot. Bonds6

About 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 155529919) has the molecular formula C20H14BrF6N3O2S and a molecular weight of 554.31 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID155529919
Molecular FormulaC20H14BrF6N3O2S
Molecular Weight554.31 g/mol
Exact Mass552.99
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1cc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(Br)c1OC
InChIInChI=1S/C20H14BrF6N3O2S/c1-31-16-4-10(3-14(21)17(16)32-2)8-28-30-18-29-15(9-33-18)11-5-12(19(22,23)24)7-13(6-11)20(25,26)27/h3-9H,1-2H3,(H,29,30)/b28-8+
InChIKeyDMZXPXLRWHQDDI-YLKCYHHESA-N
XLogP7.07
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.31
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 155550511
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110530024
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 110531994
ethyl 2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578462
4-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 1184402
4-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110534082
2-[2-bromo-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-N-cyclohexylacetamide
CID 168578265
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618406
N-[[3-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578036
N-[(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618979
N-[(4-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 75195114
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 6308548

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 155529919) is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is COc1cc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(Br)c1OC.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is DMZXPXLRWHQDDI-YLKCYHHESA-N. The full InChI is InChI=1S/C20H14BrF6N3O2S/c1-31-16-4-10(3-14(21)17(16)32-2)8-28-30-18-29-15(9-33-18)11-5-12(19(22,23)24)7-13(6-11)20(25,26)27/h3-9H,1-2H3,(H,29,30)/b28-8+.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 554.31 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 155529919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).