5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde

C17H19NOS — CID 155061953

IUPAC5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde
SMILESO=CC1CCC2(c3nc4ccccc4s3)CCCC1C2
InChIInChI=1S/C17H19NOS/c19-11-13-7-9-17(8-3-4-12(13)10-17)16-18-14-5-1-2-6-15(14)20-16/h1-2,5-6,11-13H,3-4,7-10H2
InChIKeyDMUVEAUBCKLQBW-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.33
Rot. Bonds2

About 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde

5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde (PubChem CID 155061953) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde
PubChem CID155061953
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde
SMILESO=CC1CCC2(c3nc4ccccc4s3)CCCC1C2
InChIInChI=1S/C17H19NOS/c19-11-13-7-9-17(8-3-4-12(13)10-17)16-18-14-5-1-2-6-15(14)20-16/h1-2,5-6,11-13H,3-4,7-10H2
InChIKeyDMUVEAUBCKLQBW-UHFFFAOYSA-N
XLogP4.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 154684150
3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride
CID 134128343
1-(1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylcyclohexan-1-ol
CID 141093200
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
9-(1,3-benzothiazol-2-ylamino)-5-azaspiro[3.5]nonan-6-one
CID 154756050
O-[[1-(1,3-benzothiazol-2-yl)cyclopropyl]methyl]hydroxylamine
CID 165437924
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749606
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
2-[(5S,7R)-spiro[adamantane-2,2'-oxirane]-1-yl]-1,3-benzothiazole
CID 100978436
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde (CID 155061953) is 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde is O=CC1CCC2(c3nc4ccccc4s3)CCCC1C2.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde?
The InChIKey is DMUVEAUBCKLQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c19-11-13-7-9-17(8-3-4-12(13)10-17)16-18-14-5-1-2-6-15(14)20-16/h1-2,5-6,11-13H,3-4,7-10H2.
What are the key properties of 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde?
5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde has a molecular weight of 285.41 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde is sourced from PubChem (CID 155061953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).