(4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one

C17H19N3O2S — CID 681851

IUPAC(4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
SMILESCc1ccc(-c2nc3n(n2)[C@]2(O)CC(C)(C)CC(=O)[C@H]2S3)cc1
InChIInChI=1S/C17H19N3O2S/c1-10-4-6-11(7-5-10)14-18-15-20(19-14)17(22)9-16(2,3)8-12(21)13(17)23-15/h4-7,13,22H,8-9H2,1-3H3/t13-,17+/m1/s1
InChIKeyAQDHMUMJMCSSON-DYVFJYSZSA-N
MW329.43 g/mol
LogP2.76
Rot. Bonds1

About (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one

(4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one (PubChem CID 681851) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one.

Molecular Properties

Compound Name(4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
PubChem CID681851
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
SMILESCc1ccc(-c2nc3n(n2)[C@]2(O)CC(C)(C)CC(=O)[C@H]2S3)cc1
InChIInChI=1S/C17H19N3O2S/c1-10-4-6-11(7-5-10)14-18-15-20(19-14)17(22)9-16(2,3)8-12(21)13(17)23-15/h4-7,13,22H,8-9H2,1-3H3/t13-,17+/m1/s1
InChIKeyAQDHMUMJMCSSON-DYVFJYSZSA-N
XLogP2.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one with MolForge

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Related Compounds

(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
CID 681852
(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
CID 681848
7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
CID 697443
5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2916637
(2Z)-2-[(6R)-6-hydroxy-2,6-diphenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-1-phenylethanone
CID 139201280
(3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
CID 12037567
(11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene
CID 125115239
2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135699921
N-(3,4-dichlorophenyl)-2-[(6R)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902881
N-(3,4-dichlorophenyl)-2-[(6S)-2-(4-methylphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902882
3-[5-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-hydroxy-5,5-dimethylthiophen-2-one
CID 136932863
2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 4229508

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
The IUPAC name of (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one (CID 681851) is (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one.
What is the SMILES notation for (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
The canonical SMILES for (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one is Cc1ccc(-c2nc3n(n2)[C@]2(O)CC(C)(C)CC(=O)[C@H]2S3)cc1.
What is the InChIKey of (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
The InChIKey is AQDHMUMJMCSSON-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10-4-6-11(7-5-10)14-18-15-20(19-14)17(22)9-16(2,3)8-12(21)13(17)23-15/h4-7,13,22H,8-9H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
(4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one has a molecular weight of 329.43 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one is sourced from PubChem (CID 681851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).