1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one

C16H21NOS — CID 126704371

IUPAC1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
SMILESCC(C)(C)CC(C)(C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H21NOS/c1-15(2,3)10-16(4,5)13(18)14-17-11-8-6-7-9-12(11)19-14/h6-9H,10H2,1-5H3
InChIKeyNFAJRGFVKOPUMC-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.94
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one

1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one (PubChem CID 126704371) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
PubChem CID126704371
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
SMILESCC(C)(C)CC(C)(C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H21NOS/c1-15(2,3)10-16(4,5)13(18)14-17-11-8-6-7-9-12(11)19-14/h6-9H,10H2,1-5H3
InChIKeyNFAJRGFVKOPUMC-UHFFFAOYSA-N
XLogP4.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
CID 143618204
N-[2-hydroxy-2-(4-phenylphenyl)propyl]-1,3-benzothiazole-2-carboxamide
CID 90497526
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
CID 126196930
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
N-tert-butyl-1,3-benzothiazole-2-carbothioamide
CID 141332558
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
2-[1,3-benzothiazole-2-carbonyl(methyl)amino]acetic acid
CID 110488490

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one (CID 126704371) is 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one is CC(C)(C)CC(C)(C)C(=O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one?
The InChIKey is NFAJRGFVKOPUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-15(2,3)10-16(4,5)13(18)14-17-11-8-6-7-9-12(11)19-14/h6-9H,10H2,1-5H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one?
1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one has a molecular weight of 275.42 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one is sourced from PubChem (CID 126704371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).