N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C18H15BrFN3OS — CID 168618475

IUPACN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Br)ccc2OCc2ccccc2F)n1
InChIInChI=1S/C18H15BrFN3OS/c1-12-11-25-18(22-12)23-21-9-14-8-15(19)6-7-17(14)24-10-13-4-2-3-5-16(13)20/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyXZXOHEJUFHFOAA-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.38
Rot. Bonds6

About N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168618475) has the molecular formula C18H15BrFN3OS and a molecular weight of 420.31 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168618475
Molecular FormulaC18H15BrFN3OS
Molecular Weight420.31 g/mol
Exact Mass419.01
IUPAC NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2cc(Br)ccc2OCc2ccccc2F)n1
InChIInChI=1S/C18H15BrFN3OS/c1-12-11-25-18(22-12)23-21-9-14-8-15(19)6-7-17(14)24-10-13-4-2-3-5-16(13)20/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyXZXOHEJUFHFOAA-UHFFFAOYSA-N
XLogP5.38
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578768
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618103
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 71950877
N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578771
N-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617482
N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 7231876
N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618121
N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618688
N-[(2-bromo-3-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616988
ethyl 2-[2-[2-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624264
4-methyl-N-[(5-methyl-2-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168617285
5-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-chlorobenzoic acid
CID 5193899

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168618475) is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2cc(Br)ccc2OCc2ccccc2F)n1.
What is the InChIKey of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is XZXOHEJUFHFOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3OS/c1-12-11-25-18(22-12)23-21-9-14-8-15(19)6-7-17(14)24-10-13-4-2-3-5-16(13)20/h2-9,11H,10H2,1H3,(H,22,23).
What are the key properties of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 420.31 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168618475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).