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

C17H21NOS2 — CID 66088181

IUPAC5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCc1cccc(SCc2nc3c(s2)C(O)CC(C)(C)C3)c1
InChIInChI=1S/C17H21NOS2/c1-11-5-4-6-12(7-11)20-10-15-18-13-8-17(2,3)9-14(19)16(13)21-15/h4-7,14,19H,8-10H2,1-3H3
InChIKeyDVRMMZARXNNAQA-UHFFFAOYSA-N
MW319.50 g/mol
LogP4.75
Rot. Bonds3

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

5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 66088181) has the molecular formula C17H21NOS2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID66088181
Molecular FormulaC17H21NOS2
Molecular Weight319.50 g/mol
Exact Mass319.11
IUPAC Name5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCc1cccc(SCc2nc3c(s2)C(O)CC(C)(C)C3)c1
InChIInChI=1S/C17H21NOS2/c1-11-5-4-6-12(7-11)20-10-15-18-13-8-17(2,3)9-14(19)16(13)21-15/h4-7,14,19H,8-10H2,1-3H3
InChIKeyDVRMMZARXNNAQA-UHFFFAOYSA-N
XLogP4.75
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol with MolForge

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Related Compounds

2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 66145818
5,5-dimethyl-2-[(3-methylphenyl)methyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 62090802
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
2-[(3-fluorophenyl)sulfanylmethyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66070456
5-[(3-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
CID 80614562
2-(N,4-dimethylanilino)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 62753693
4-methyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 112694962
4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 113459171
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 62089196
2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 81492702
2-(1-benzofuran-2-yl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 63090614

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 66088181) is 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol is Cc1cccc(SCc2nc3c(s2)C(O)CC(C)(C)C3)c1.
What is the InChIKey of 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is DVRMMZARXNNAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS2/c1-11-5-4-6-12(7-11)20-10-15-18-13-8-17(2,3)9-14(19)16(13)21-15/h4-7,14,19H,8-10H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 319.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 66088181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).