4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol

C12H9BrF3N3OS — CID 168619541

IUPAC4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol
SMILESCc1csc(NN=Cc2cc(Br)cc(C(F)(F)F)c2O)n1
InChIInChI=1S/C12H9BrF3N3OS/c1-6-5-21-11(18-6)19-17-4-7-2-8(13)3-9(10(7)20)12(14,15)16/h2-5,20H,1H3,(H,18,19)
InChIKeyXVQLZUXNLLQCKK-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.38
Rot. Bonds3

About 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol

4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol (PubChem CID 168619541) has the molecular formula C12H9BrF3N3OS and a molecular weight of 380.19 g/mol. Its IUPAC name is 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol
PubChem CID168619541
Molecular FormulaC12H9BrF3N3OS
Molecular Weight380.19 g/mol
Exact Mass378.96
IUPAC Name4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol
SMILESCc1csc(NN=Cc2cc(Br)cc(C(F)(F)F)c2O)n1
InChIInChI=1S/C12H9BrF3N3OS/c1-6-5-21-11(18-6)19-17-4-7-2-8(13)3-9(10(7)20)12(14,15)16/h2-5,20H,1H3,(H,18,19)
InChIKeyXVQLZUXNLLQCKK-UHFFFAOYSA-N
XLogP4.38
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2,4-dibromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2791064
2-bromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-(trifluoromethyl)phenol
CID 168619700
N-[[2-iodo-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619493
2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-(trifluoromethoxy)phenol
CID 168617008
N-[(2-bromo-4-fluoro-5-methylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618021
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851
2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168619492
4-methyl-N-[[3-(trifluoromethyl)-1-benzothiophen-5-yl]methylideneamino]-1,3-thiazol-2-amine
CID 168619215
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458
2-bromo-4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136822257
N-[(2-bromo-3-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616988
4-iodo-3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168618025

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol?
The IUPAC name of 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol (CID 168619541) is 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol is Cc1csc(NN=Cc2cc(Br)cc(C(F)(F)F)c2O)n1.
What is the InChIKey of 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol?
The InChIKey is XVQLZUXNLLQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3OS/c1-6-5-21-11(18-6)19-17-4-7-2-8(13)3-9(10(7)20)12(14,15)16/h2-5,20H,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol?
4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol has a molecular weight of 380.19 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 168619541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).