3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal

C12H13NOS — CID 130698450

IUPAC3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1nc2ccccc2s1
InChIInChI=1S/C12H13NOS/c1-12(2,8-14)7-11-13-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3
InChIKeyQTVPVCQQLIODBL-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.06
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal

3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal (PubChem CID 130698450) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
PubChem CID130698450
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1nc2ccccc2s1
InChIInChI=1S/C12H13NOS/c1-12(2,8-14)7-11-13-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3
InChIKeyQTVPVCQQLIODBL-UHFFFAOYSA-N
XLogP3.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.06
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

1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
CID 104632497
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal (CID 130698450) is 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal is CC(C)(C=O)Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal?
The InChIKey is QTVPVCQQLIODBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-12(2,8-14)7-11-13-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal?
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal has a molecular weight of 219.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal is sourced from PubChem (CID 130698450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).