1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one

C16H21NOS — CID 55260522

IUPAC1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
SMILESCC(CC(=O)Cc1nc2ccccc2s1)C(C)(C)C
InChIInChI=1S/C16H21NOS/c1-11(16(2,3)4)9-12(18)10-15-17-13-7-5-6-8-14(13)19-15/h5-8,11H,9-10H2,1-4H3
InChIKeySCIMKKQIUGNGHA-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.48
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one

1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one (PubChem CID 55260522) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
PubChem CID55260522
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
SMILESCC(CC(=O)Cc1nc2ccccc2s1)C(C)(C)C
InChIInChI=1S/C16H21NOS/c1-11(16(2,3)4)9-12(18)10-15-17-13-7-5-6-8-14(13)19-15/h5-8,11H,9-10H2,1-4H3
InChIKeySCIMKKQIUGNGHA-UHFFFAOYSA-N
XLogP4.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
CID 116576947
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
CID 116574888
3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593055
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
CID 105118535
1-(1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79818598

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one (CID 55260522) is 1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one is CC(CC(=O)Cc1nc2ccccc2s1)C(C)(C)C.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one?
The InChIKey is SCIMKKQIUGNGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-11(16(2,3)4)9-12(18)10-15-17-13-7-5-6-8-14(13)19-15/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one?
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one has a molecular weight of 275.42 g/mol, XLogP of 4.48, 4 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)-4,5,5-trimethylhexan-2-one is sourced from PubChem (CID 55260522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).