4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol

C21H21F3N2OS — CID 11304312

IUPAC4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
SMILESCc1nc2cccc(NC3c4ccccc4C(C)(C)CC3(O)C(F)(F)F)c2s1
InChIInChI=1S/C21H21F3N2OS/c1-12-25-15-9-6-10-16(17(15)28-12)26-18-13-7-4-5-8-14(13)19(2,3)11-20(18,27)21(22,23)24/h4-10,18,26-27H,11H2,1-3H3
InChIKeyYRPGSARBDWEWMU-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.73
Rot. Bonds2

About 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol

4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol (PubChem CID 11304312) has the molecular formula C21H21F3N2OS and a molecular weight of 406.47 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
PubChem CID11304312
Molecular FormulaC21H21F3N2OS
Molecular Weight406.47 g/mol
Exact Mass406.13
IUPAC Name4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
SMILESCc1nc2cccc(NC3c4ccccc4C(C)(C)CC3(O)C(F)(F)F)c2s1
InChIInChI=1S/C21H21F3N2OS/c1-12-25-15-9-6-10-16(17(15)28-12)26-18-13-7-4-5-8-14(13)19(2,3)11-20(18,27)21(22,23)24/h4-10,18,26-27H,11H2,1-3H3
InChIKeyYRPGSARBDWEWMU-UHFFFAOYSA-N
XLogP5.73
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The IUPAC name of 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol (CID 11304312) is 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol.
What is the SMILES notation for 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The canonical SMILES for 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol is Cc1nc2cccc(NC3c4ccccc4C(C)(C)CC3(O)C(F)(F)F)c2s1.
What is the InChIKey of 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
The InChIKey is YRPGSARBDWEWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS/c1-12-25-15-9-6-10-16(17(15)28-12)26-18-13-7-4-5-8-14(13)19(2,3)11-20(18,27)21(22,23)24/h4-10,18,26-27H,11H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol?
4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol has a molecular weight of 406.47 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(2-methyl-1,3-benzothiazol-7-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol is sourced from PubChem (CID 11304312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).