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

C11H8BrClFN3S — CID 168619608

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(Br)c(Cl)c2F)n1
InChIInChI=1S/C11H8BrClFN3S/c1-6-5-18-11(16-6)17-15-4-7-2-3-8(12)9(13)10(7)14/h2-5H,1H3,(H,16,17)
InChIKeyLUUCUMNLDBSEJC-UHFFFAOYSA-N
MW348.63 g/mol
LogP4.45
Rot. Bonds3

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

N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619608) has the molecular formula C11H8BrClFN3S and a molecular weight of 348.63 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168619608
Molecular FormulaC11H8BrClFN3S
Molecular Weight348.63 g/mol
Exact Mass346.93
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc(Br)c(Cl)c2F)n1
InChIInChI=1S/C11H8BrClFN3S/c1-6-5-18-11(16-6)17-15-4-7-2-3-8(12)9(13)10(7)14/h2-5H,1H3,(H,16,17)
InChIKeyLUUCUMNLDBSEJC-UHFFFAOYSA-N
XLogP4.45
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-3-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616988
N-[(2-bromo-4-fluoro-5-methylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618021
N-[(3,6-dichloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617104
N-[(6-chloro-2,3-difluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617069
4-methyl-N-[(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787296
2,4-dibromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2791064
N-[(4-ethyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617225
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851
N-[(2-bromo-3-iodophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619609
2-bromo-4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136822257
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351
2-bromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-(trifluoromethyl)phenol
CID 168619700

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619608) is N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2ccc(Br)c(Cl)c2F)n1.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is LUUCUMNLDBSEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFN3S/c1-6-5-18-11(16-6)17-15-4-7-2-3-8(12)9(13)10(7)14/h2-5H,1H3,(H,16,17).
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 348.63 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).