1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one

C12H15NOS — CID 140594652

IUPAC1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1Nc2ccccc2S1
InChIInChI=1S/C12H15NOS/c1-12(2,3)10(14)11-13-8-6-4-5-7-9(8)15-11/h4-7,11,13H,1-3H3
InChIKeyYHWQPRFZMDWMGD-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.15
Rot. Bonds1

About 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one

1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 140594652) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one
PubChem CID140594652
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1Nc2ccccc2S1
InChIInChI=1S/C12H15NOS/c1-12(2,3)10(14)11-13-8-6-4-5-7-9(8)15-11/h4-7,11,13H,1-3H3
InChIKeyYHWQPRFZMDWMGD-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione
CID 175478062
2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
CID 91078039
(2S)-2-[(2R)-2,3-dihydro-1,3-benzothiazol-2-yl]-2,3-dihydro-1,3-benzothiazole
CID 92543565
ethane;2-methyl-2,3-dihydro-1,3-benzothiazole
CID 145235335
2-(2,3-dihydro-1,3-benzothiazol-2-yl)acetic acid
CID 154116351
N,N-dimethyl-2,3-dihydro-1,3-benzothiazol-2-amine
CID 146243816
ethane;2-ethyl-2,3-dihydro-1,3-benzothiazole
CID 142049429
N-[3-(ethylcarbamoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 123729004
N-[3-(butanoylcarbamoyl)thiolan-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 123599404
4-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)ethylidene]-2-[1-(3,3-dimethyl-1H-indol-2-ylidene)ethyl]-3-hydroxycyclobut-2-en-1-one
CID 91245452
(2R)-2-phenyl-2,3-dihydro-1,3-benzothiazole
CID 92935373
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazolidin-2-yl]-2,3-dihydro-1,3-benzothiazole-2-carboxamide
CID 130473452

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one (CID 140594652) is 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1Nc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is YHWQPRFZMDWMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-12(2,3)10(14)11-13-8-6-4-5-7-9(8)15-11/h4-7,11,13H,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one?
1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 221.32 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 140594652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).