2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol

C15H13ClN2OS — CID 115951090

IUPAC2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol
SMILESCc1cccc(CNc2c(Cl)ccc3scnc23)c1O
InChIInChI=1S/C15H13ClN2OS/c1-9-3-2-4-10(15(9)19)7-17-13-11(16)5-6-12-14(13)18-8-20-12/h2-6,8,17,19H,7H2,1H3
InChIKeyYSLWBYLWOHQGJN-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.58
Rot. Bonds3

About 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol

2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol (PubChem CID 115951090) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol
PubChem CID115951090
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol
SMILESCc1cccc(CNc2c(Cl)ccc3scnc23)c1O
InChIInChI=1S/C15H13ClN2OS/c1-9-3-2-4-10(15(9)19)7-17-13-11(16)5-6-12-14(13)18-8-20-12/h2-6,8,17,19H,7H2,1H3
InChIKeyYSLWBYLWOHQGJN-UHFFFAOYSA-N
XLogP4.58
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(2,3-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674721
N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 43674813
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
CID 63428032
5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674748
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 106816279
5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 63427985
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol
CID 61262504
N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66473596
5-chloro-N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674738
5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine
CID 43674881
5-chloro-N-(1,3-thiazol-4-ylmethyl)-1,3-benzothiazol-4-amine
CID 61171394
N-(5-chloro-1,3-benzothiazol-4-yl)-2-fluoro-3-methylbenzamide
CID 81481599

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol?
The IUPAC name of 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol (CID 115951090) is 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol?
The canonical SMILES for 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol is Cc1cccc(CNc2c(Cl)ccc3scnc23)c1O.
What is the InChIKey of 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol?
The InChIKey is YSLWBYLWOHQGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-9-3-2-4-10(15(9)19)7-17-13-11(16)5-6-12-14(13)18-8-20-12/h2-6,8,17,19H,7H2,1H3.
What are the key properties of 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol?
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol has a molecular weight of 304.80 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol is sourced from PubChem (CID 115951090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).