3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H19NOS2 — CID 3520957

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(C)C(Sc1nc3ccccc3s1)C2=O
InChIInChI=1S/C17H19NOS2/c1-16(2)10-8-9-17(16,3)14(13(10)19)21-15-18-11-6-4-5-7-12(11)20-15/h4-7,10,14H,8-9H2,1-3H3
InChIKeyPBYUNFICKSTVJR-UHFFFAOYSA-N
MW317.48 g/mol
LogP4.78
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 3520957) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID3520957
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(C)C(Sc1nc3ccccc3s1)C2=O
InChIInChI=1S/C17H19NOS2/c1-16(2)10-8-9-17(16,3)14(13(10)19)21-15-18-11-6-4-5-7-12(11)20-15/h4-7,10,14H,8-9H2,1-3H3
InChIKeyPBYUNFICKSTVJR-UHFFFAOYSA-N
XLogP4.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
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2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
CID 126847658
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione
CID 1371712
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine
CID 21441506
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79635939

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 3520957) is 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(C)C(Sc1nc3ccccc3s1)C2=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PBYUNFICKSTVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS2/c1-16(2)10-8-9-17(16,3)14(13(10)19)21-15-18-11-6-4-5-7-12(11)20-15/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 317.48 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 3520957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).