3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

C20H22N2O3S — CID 70483365

IUPAC3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(OC)c2c1CC(O)C(NCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H22N2O3S/c1-24-17-7-8-18(25-2)13-10-16(23)15(9-12(13)17)21-11-20-22-14-5-3-4-6-19(14)26-20/h3-8,15-16,21,23H,9-11H2,1-2H3
InChIKeyJICTVPHJBKNXBO-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.93
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 70483365) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID70483365
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(OC)c2c1CC(O)C(NCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H22N2O3S/c1-24-17-7-8-18(25-2)13-10-16(23)15(9-12(13)17)21-11-20-22-14-5-3-4-6-19(14)26-20/h3-8,15-16,21,23H,9-11H2,1-2H3
InChIKeyJICTVPHJBKNXBO-UHFFFAOYSA-N
XLogP2.93
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol with MolForge

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Related Compounds

3-(1H-benzimidazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 70497910
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
N-(1,3-benzothiazol-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 61309719
N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine
CID 104632079
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114839332
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-3-(methylsulfamoyl)benzamide
CID 18110845

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol (CID 70483365) is 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol is COc1ccc(OC)c2c1CC(O)C(NCc1nc3ccccc3s1)C2.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is JICTVPHJBKNXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-24-17-7-8-18(25-2)13-10-16(23)15(9-12(13)17)21-11-20-22-14-5-3-4-6-19(14)26-20/h3-8,15-16,21,23H,9-11H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 370.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 70483365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).