2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride

C15H16ClN3OS — CID 45264757

IUPAC2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride
SMILESCc1c(O)c(Cc2cccnc2)c2sc(N)nc2c1C.Cl
InChIInChI=1S/C15H15N3OS.ClH/c1-8-9(2)13(19)11(6-10-4-3-5-17-7-10)14-12(8)18-15(16)20-14;/h3-5,7,19H,6H2,1-2H3,(H2,16,18);1H
InChIKeyDZKDHDGNSLNXFJ-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.61
Rot. Bonds2

About 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride

2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride (PubChem CID 45264757) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride
PubChem CID45264757
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride
SMILESCc1c(O)c(Cc2cccnc2)c2sc(N)nc2c1C.Cl
InChIInChI=1S/C15H15N3OS.ClH/c1-8-9(2)13(19)11(6-10-4-3-5-17-7-10)14-12(8)18-15(16)20-14;/h3-5,7,19H,6H2,1-2H3,(H2,16,18);1H
InChIKeyDZKDHDGNSLNXFJ-UHFFFAOYSA-N
XLogP3.61
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
CID 87629601
2-[[6-[[2,5-dihydroxy-3,6-dimethyl-4-(pyridin-3-ylmethyl)phenyl]methyl]-3-pyridinyl]methyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 159653064
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
[4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]methanamine
CID 62551037
4-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 13290136
5-(pyridin-3-ylmethyl)thiophen-2-amine
CID 131279369
6-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 112681587
5-ethyl-4-hydroxy-2-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 55215281
2-methyl-5-(pyridin-3-ylmethyl)-1,3,4-thiadiazole
CID 21365770
2,4-dimethyl-5-[2-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-1,3-thiazole
CID 149358576
2-methyl-5-(pyridin-3-ylmethyl)aniline
CID 104736835
2-methyl-4-(pyridin-3-ylmethyl)phenol
CID 13365794

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride?
The IUPAC name of 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride (CID 45264757) is 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride.
What is the SMILES notation for 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride?
The canonical SMILES for 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride is Cc1c(O)c(Cc2cccnc2)c2sc(N)nc2c1C.Cl.
What is the InChIKey of 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride?
The InChIKey is DZKDHDGNSLNXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS.ClH/c1-8-9(2)13(19)11(6-10-4-3-5-17-7-10)14-12(8)18-15(16)20-14;/h3-5,7,19H,6H2,1-2H3,(H2,16,18);1H.
What are the key properties of 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride?
2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride has a molecular weight of 321.83 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-7-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol;hydrochloride is sourced from PubChem (CID 45264757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).