2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone

C14H15NO3S2 — CID 104520090

IUPAC2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
SMILESO=C(Cc1nc2ccccc2s1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H15NO3S2/c16-11(13-7-3-4-8-20(13,17)18)9-14-15-10-5-1-2-6-12(10)19-14/h1-2,5-6,13H,3-4,7-9H2
InChIKeyAHVDLDJALMWPQZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.38
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone

2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone (PubChem CID 104520090) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
PubChem CID104520090
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
SMILESO=C(Cc1nc2ccccc2s1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H15NO3S2/c16-11(13-7-3-4-8-20(13,17)18)9-14-15-10-5-1-2-6-12(10)19-14/h1-2,5-6,13H,3-4,7-9H2
InChIKeyAHVDLDJALMWPQZ-UHFFFAOYSA-N
XLogP2.38
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 79826120
2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104520109
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 79826138
1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one
CID 63951362
2-(1,3-benzothiazol-2-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115386024
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
acetic acid;2-[(E)-3-cyclopentylprop-2-enyl]-1,3-benzothiazole
CID 143807230
2-(1,3-benzothiazol-2-yl)-1-(1-methoxycyclopentyl)ethanone
CID 104610095
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone (CID 104520090) is 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone is O=C(Cc1nc2ccccc2s1)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone?
The InChIKey is AHVDLDJALMWPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c16-11(13-7-3-4-8-20(13,17)18)9-14-15-10-5-1-2-6-12(10)19-14/h1-2,5-6,13H,3-4,7-9H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone?
2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone has a molecular weight of 309.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone is sourced from PubChem (CID 104520090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).