2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone

C17H21NO2S — CID 116749606

IUPAC2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2nc3ccccc3s2)CCCC(C)C1
InChIInChI=1S/C17H21NO2S/c1-12-6-5-9-17(11-12,20-2)15(19)10-16-18-13-7-3-4-8-14(13)21-16/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyWSSCGPDNLRPGJY-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.00
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone

2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone (PubChem CID 116749606) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
PubChem CID116749606
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2nc3ccccc3s2)CCCC(C)C1
InChIInChI=1S/C17H21NO2S/c1-12-6-5-9-17(11-12,20-2)15(19)10-16-18-13-7-3-4-8-14(13)21-16/h3-4,7-8,12H,5-6,9-11H2,1-2H3
InChIKeyWSSCGPDNLRPGJY-UHFFFAOYSA-N
XLogP4.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(1-methoxycyclopentyl)ethanone
CID 104610095
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile
CID 104632302
2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580546
1-(1,3-benzothiazol-2-ylmethyl)-4-methylcyclohexan-1-ol
CID 79818993
2-(1,3-benzothiazol-2-yl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569488
3-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-ol
CID 116539918
2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749707
2-(1,3-benzothiazol-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568641
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclobutan-1-ol
CID 103564355
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid
CID 134112094
acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
CID 143807230

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone (CID 116749606) is 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone is COC1(C(=O)Cc2nc3ccccc3s2)CCCC(C)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
The InChIKey is WSSCGPDNLRPGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-6-5-9-17(11-12,20-2)15(19)10-16-18-13-7-3-4-8-14(13)21-16/h3-4,7-8,12H,5-6,9-11H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone has a molecular weight of 303.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone is sourced from PubChem (CID 116749606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).