2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one

C17H19NOS2 — CID 70584202

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
SMILESCC/C=C\CC1(Sc2nc3ccccc3s2)CCCC1=O
InChIInChI=1S/C17H19NOS2/c1-2-3-6-11-17(12-7-10-15(17)19)21-16-18-13-8-4-5-9-14(13)20-16/h3-6,8-9H,2,7,10-12H2,1H3/b6-3-
InChIKeyBXPJYJPBOPUTEQ-UTCJRWHESA-N
MW317.48 g/mol
LogP5.24
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one

2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one (PubChem CID 70584202) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
PubChem CID70584202
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
SMILESCC/C=C\CC1(Sc2nc3ccccc3s2)CCCC1=O
InChIInChI=1S/C17H19NOS2/c1-2-3-6-11-17(12-7-10-15(17)19)21-16-18-13-8-4-5-9-14(13)20-16/h3-6,8-9H,2,7,10-12H2,1H3/b6-3-
InChIKeyBXPJYJPBOPUTEQ-UTCJRWHESA-N
XLogP5.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3520957
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one
CID 166442263
N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine
CID 21441506
4-(1,3-benzothiazol-2-ylsulfanylmethyl)piperidin-4-ol
CID 81042250
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate
CID 18832256
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7865199
1-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-2-one
CID 21179246
2-(isocyanatomethylsulfanyl)-1,3-benzothiazole
CID 13168236

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one (CID 70584202) is 2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one is CC/C=C\CC1(Sc2nc3ccccc3s2)CCCC1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one?
The InChIKey is BXPJYJPBOPUTEQ-UTCJRWHESA-N. The full InChI is InChI=1S/C17H19NOS2/c1-2-3-6-11-17(12-7-10-15(17)19)21-16-18-13-8-4-5-9-14(13)20-16/h3-6,8-9H,2,7,10-12H2,1H3/b6-3-.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one?
2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one has a molecular weight of 317.48 g/mol, XLogP of 5.24, 5 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-ylsulfanyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 70584202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).