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

C23H17BrFN3OS — CID 168576988

IUPACN-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1cc(Br)ccc1COc1cccc(C=NNc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C23H17BrFN3OS/c24-19-10-9-18(21(25)12-19)14-29-20-8-4-5-16(11-20)13-26-28-23-27-22(15-30-23)17-6-2-1-3-7-17/h1-13,15H,14H2,(H,27,28)
InChIKeyJSEXQGOWWNIZDB-UHFFFAOYSA-N
MW482.38 g/mol
LogP6.74
Rot. Bonds7

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

N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168576988) has the molecular formula C23H17BrFN3OS and a molecular weight of 482.38 g/mol. Its IUPAC name is N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168576988
Molecular FormulaC23H17BrFN3OS
Molecular Weight482.38 g/mol
Exact Mass481.03
IUPAC NameN-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESFc1cc(Br)ccc1COc1cccc(C=NNc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C23H17BrFN3OS/c24-19-10-9-18(21(25)12-19)14-29-20-8-4-5-16(11-20)13-26-28-23-27-22(15-30-23)17-6-2-1-3-7-17/h1-13,15H,14H2,(H,27,28)
InChIKeyJSEXQGOWWNIZDB-UHFFFAOYSA-N
XLogP6.74
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 56.74
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-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577109
2-[[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 168576992
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
4-(4-chlorophenyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 27270491
2-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627147
N-[[4-[(2,5-difluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577246
[2-fluoro-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methanol
CID 168577581
N-[(4-fluoro-3-phenoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578727
4-(4-bromophenyl)-N-[(3-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787633
N-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579506
N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578771
4-(4-chlorophenyl)-N-[(Z)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 126070329

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168576988) is N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1cc(Br)ccc1COc1cccc(C=NNc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is JSEXQGOWWNIZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3OS/c24-19-10-9-18(21(25)12-19)14-29-20-8-4-5-16(11-20)13-26-28-23-27-22(15-30-23)17-6-2-1-3-7-17/h1-13,15H,14H2,(H,27,28).
What are the key properties of N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 482.38 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168576988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).