[6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol

C22H35NO2S — CID 144726530

IUPAC[6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol
SMILESC=C1CCC2CC(C3(C)Cc4sc(C)nc4CC3CO)CCC12C.CO
InChIInChI=1S/C21H31NOS.CH4O/c1-13-5-6-15-9-16(7-8-20(13,15)3)21(4)11-19-18(10-17(21)12-23)22-14(2)24-19;1-2/h15-17,23H,1,5-12H2,2-4H3;2H,1H3
InChIKeyFRCYARBJORTFKV-UHFFFAOYSA-N
MW377.59 g/mol
LogP4.55
Rot. Bonds2

About [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol

[6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol (PubChem CID 144726530) has the molecular formula C22H35NO2S and a molecular weight of 377.59 g/mol. Its IUPAC name is [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol.

Molecular Properties

Compound Name[6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol
PubChem CID144726530
Molecular FormulaC22H35NO2S
Molecular Weight377.59 g/mol
Exact Mass377.24
IUPAC Name[6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol
SMILESC=C1CCC2CC(C3(C)Cc4sc(C)nc4CC3CO)CCC12C.CO
InChIInChI=1S/C21H31NOS.CH4O/c1-13-5-6-15-9-16(7-8-20(13,15)3)21(4)11-19-18(10-17(21)12-23)22-14(2)24-19;1-2/h15-17,23H,1,5-12H2,2-4H3;2H,1H3
InChIKeyFRCYARBJORTFKV-UHFFFAOYSA-N
XLogP4.55
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene
CID 123733947
(1S,3S,4R)-4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-hydroxyethyl)-4-methylcyclohexan-1-ol;ethane
CID 142951401
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N,2-dimethylpropanamide
CID 144706298
[(3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexyl] acetate
CID 122536997
(5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol
CID 159954124
(1S,3S,4R)-4-[(1E,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 70801793
[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-6,7-dihydro-4H-2,1-benzoxazol-6-yl]methanol
CID 139561975
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole
CID 144706247
(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexan-1-ol
CID 142951406
2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 59167670
[2-(9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl)-2-methylcyclohexyl]methanol
CID 144726546
ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
CID 142576329

Frequently Asked Questions

What is the IUPAC name of [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol?
The IUPAC name of [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol (CID 144726530) is [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol.
What is the SMILES notation for [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol?
The canonical SMILES for [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol is C=C1CCC2CC(C3(C)Cc4sc(C)nc4CC3CO)CCC12C.CO.
What is the InChIKey of [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol?
The InChIKey is FRCYARBJORTFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NOS.CH4O/c1-13-5-6-15-9-16(7-8-20(13,15)3)21(4)11-19-18(10-17(21)12-23)22-14(2)24-19;1-2/h15-17,23H,1,5-12H2,2-4H3;2H,1H3.
What are the key properties of [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol?
[6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol has a molecular weight of 377.59 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;methanol is sourced from PubChem (CID 144726530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).