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

C13H14ClN3OS — CID 168619492

IUPAC2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
SMILESCc1cc(C=NNc2nc(C)cs2)c(O)c(CCl)c1
InChIInChI=1S/C13H14ClN3OS/c1-8-3-10(5-14)12(18)11(4-8)6-15-17-13-16-9(2)7-19-13/h3-4,6-7,18H,5H2,1-2H3,(H,16,17)
InChIKeyKWPRBRUUGQWRPE-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.65
Rot. Bonds4

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

2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 168619492) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
PubChem CID168619492
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
SMILESCc1cc(C=NNc2nc(C)cs2)c(O)c(CCl)c1
InChIInChI=1S/C13H14ClN3OS/c1-8-3-10(5-14)12(18)11(4-8)6-15-17-13-16-9(2)7-19-13/h3-4,6-7,18H,5H2,1-2H3,(H,16,17)
InChIKeyKWPRBRUUGQWRPE-UHFFFAOYSA-N
XLogP3.65
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol
CID 168619541
2-bromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-(trifluoromethyl)phenol
CID 168619700
4-iodo-3-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168618025
4-methyl-N-[(5-methyl-2-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168617285
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458
4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4642843
N-[[4-(difluoromethyl)-2,5-difluorophenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619252
2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-(trifluoromethoxy)phenol
CID 168617008
N-[(4-ethyl-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617225
N-[(2-bromo-4-fluoro-5-methylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618021
2-bromo-4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136822257

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol (CID 168619492) is 2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol is Cc1cc(C=NNc2nc(C)cs2)c(O)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is KWPRBRUUGQWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-8-3-10(5-14)12(18)11(4-8)6-15-17-13-16-9(2)7-19-13/h3-4,6-7,18H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol?
2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 295.80 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 168619492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).