[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol

C21H23NOS2 — CID 70165986

IUPAC[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol
SMILESOC(c1ccc(CSc2nc3ccccc3s2)cc1)C1CCCCC1
InChIInChI=1S/C21H23NOS2/c23-20(16-6-2-1-3-7-16)17-12-10-15(11-13-17)14-24-21-22-18-8-4-5-9-19(18)25-21/h4-5,8-13,16,20,23H,1-3,6-7,14H2
InChIKeyPUUOAUIWMPLOLN-UHFFFAOYSA-N
MW369.56 g/mol
LogP6.20
Rot. Bonds5

About [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol

[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol (PubChem CID 70165986) has the molecular formula C21H23NOS2 and a molecular weight of 369.56 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol
PubChem CID70165986
Molecular FormulaC21H23NOS2
Molecular Weight369.56 g/mol
Exact Mass369.12
IUPAC Name[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol
SMILESOC(c1ccc(CSc2nc3ccccc3s2)cc1)C1CCCCC1
InChIInChI=1S/C21H23NOS2/c23-20(16-6-2-1-3-7-16)17-12-10-15(11-13-17)14-24-21-22-18-8-4-5-9-19(18)25-21/h4-5,8-13,16,20,23H,1-3,6-7,14H2
InChIKeyPUUOAUIWMPLOLN-UHFFFAOYSA-N
XLogP6.20
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol 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-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
N-(2-amino-1-cyclohexylethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119590714
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 75403823
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 94136580
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 112810624
[(3S)-2-oxooxolan-3-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7679205
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
2-benzylsulfanyl-1,3-benzothiazol-6-ol
CID 14749857
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
CID 2353656
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 46456274

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol?
The IUPAC name of [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol (CID 70165986) is [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol is OC(c1ccc(CSc2nc3ccccc3s2)cc1)C1CCCCC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol?
The InChIKey is PUUOAUIWMPLOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS2/c23-20(16-6-2-1-3-7-16)17-12-10-15(11-13-17)14-24-21-22-18-8-4-5-9-19(18)25-21/h4-5,8-13,16,20,23H,1-3,6-7,14H2.
What are the key properties of [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol?
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol has a molecular weight of 369.56 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol is sourced from PubChem (CID 70165986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).