5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol

C17H21NOS — CID 62090802

IUPAC5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCc1cccc(Cc2nc3c(s2)C(O)CC(C)(C)C3)c1
InChIInChI=1S/C17H21NOS/c1-11-5-4-6-12(7-11)8-15-18-13-9-17(2,3)10-14(19)16(13)20-15/h4-7,14,19H,8-10H2,1-3H3
InChIKeyWWYRSWKTIFOCPM-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.05
Rot. Bonds2

About 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol

5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 62090802) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID62090802
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCc1cccc(Cc2nc3c(s2)C(O)CC(C)(C)C3)c1
InChIInChI=1S/C17H21NOS/c1-11-5-4-6-12(7-11)8-15-18-13-9-17(2,3)10-14(19)16(13)20-15/h4-7,14,19H,8-10H2,1-3H3
InChIKeyWWYRSWKTIFOCPM-UHFFFAOYSA-N
XLogP4.05
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 66088181
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 62089196
2-[(2,4-difluorophenyl)methyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 64558717
2-(3-fluorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 55032374
4-methyl-2-[(3-methylphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole
CID 18187692
2-(N,4-dimethylanilino)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 62753693
2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 81492702
2-(dimethylamino)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 62754872
2-(1-benzofuran-2-yl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 63090614
2-(5-chloro-2-fluorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 62494069
5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole
CID 59823745
2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975201

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 62090802) is 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol is Cc1cccc(Cc2nc3c(s2)C(O)CC(C)(C)C3)c1.
What is the InChIKey of 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is WWYRSWKTIFOCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-11-5-4-6-12(7-11)8-15-18-13-9-17(2,3)10-14(19)16(13)20-15/h4-7,14,19H,8-10H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 287.43 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 62090802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).