2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol

C11H11ClN2OS — CID 168580519

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H11ClN2OS/c1-7-2-3-10(15)9(4-7)13-5-8-6-14-11(12)16-8/h2-4,6,13,15H,5H2,1H3
InChIKeyCHEFDRWBSOGVJV-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.42
Rot. Bonds3

About 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol (PubChem CID 168580519) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
PubChem CID168580519
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H11ClN2OS/c1-7-2-3-10(15)9(4-7)13-5-8-6-14-11(12)16-8/h2-4,6,13,15H,5H2,1H3
InChIKeyCHEFDRWBSOGVJV-UHFFFAOYSA-N
XLogP3.42
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzene-1,4-diol
CID 168582764
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile
CID 168584120
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenol
CID 168580346
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(2,2-difluoroethoxy)-4-methylaniline
CID 168582079
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline
CID 168583963
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 168579749
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 168579882
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile
CID 168581115
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
CID 168582754
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
CID 168581114

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol (CID 168580519) is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol is Cc1ccc(O)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol?
The InChIKey is CHEFDRWBSOGVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-7-2-3-10(15)9(4-7)13-5-8-6-14-11(12)16-8/h2-4,6,13,15H,5H2,1H3.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol?
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol has a molecular weight of 254.74 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol is sourced from PubChem (CID 168580519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).