4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride

C17H18ClN2O2S- — CID 53352392

IUPAC4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride
SMILESCOc1cc(CNc2nc3c(C)cc(C)cc3s2)ccc1O.[Cl-]
InChIInChI=1S/C17H18N2O2S.ClH/c1-10-6-11(2)16-15(7-10)22-17(19-16)18-9-12-4-5-13(20)14(8-12)21-3;/h4-8,20H,9H2,1-3H3,(H,18,19);1H/p-1
InChIKeyYRHXYDHMFCODJP-UHFFFAOYSA-M
MW349.86 g/mol
LogP1.24
Rot. Bonds4

About 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride

4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride (PubChem CID 53352392) has the molecular formula C17H18ClN2O2S- and a molecular weight of 349.86 g/mol. Its IUPAC name is 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride.

Molecular Properties

Compound Name4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride
PubChem CID53352392
Molecular FormulaC17H18ClN2O2S-
Molecular Weight349.86 g/mol
Exact Mass349.08
IUPAC Name4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride
SMILESCOc1cc(CNc2nc3c(C)cc(C)cc3s2)ccc1O.[Cl-]
InChIInChI=1S/C17H18N2O2S.ClH/c1-10-6-11(2)16-15(7-10)22-17(19-16)18-9-12-4-5-13(20)14(8-12)21-3;/h4-8,20H,9H2,1-3H3,(H,18,19);1H/p-1
InChIKeyYRHXYDHMFCODJP-UHFFFAOYSA-M
XLogP1.24
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4,6-dimethyl-1,3-benzothiazol-2-amine
CID 2376092
2-methoxy-4-[(4-methylanilino)methyl]phenol
CID 4093534
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethanol
CID 605706
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-4-methylphenol
CID 83320633
2-(4-acetyl-2-methoxyphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 40600944
2-methoxy-5-[(2,4,6-trimethylanilino)methyl]phenol
CID 39370195
N-benzyl-6-methoxy-4,7-dimethyl-1,3-benzothiazol-2-amine
CID 82549040
4-[(5-bromo-2-methylanilino)methyl]-2-methoxyphenol
CID 43729448
4-[(2-bromo-5-methylanilino)methyl]-2-methoxyphenol
CID 82762170
4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19631072
4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]-2-methoxyphenol;hydrochloride
CID 126965332

Frequently Asked Questions

What is the IUPAC name of 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride?
The IUPAC name of 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride (CID 53352392) is 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride.
What is the SMILES notation for 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride?
The canonical SMILES for 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride is COc1cc(CNc2nc3c(C)cc(C)cc3s2)ccc1O.[Cl-].
What is the InChIKey of 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride?
The InChIKey is YRHXYDHMFCODJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O2S.ClH/c1-10-6-11(2)16-15(7-10)22-17(19-16)18-9-12-4-5-13(20)14(8-12)21-3;/h4-8,20H,9H2,1-3H3,(H,18,19);1H/p-1.
What are the key properties of 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride?
4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride has a molecular weight of 349.86 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]methyl]-2-methoxyphenol chloride is sourced from PubChem (CID 53352392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).