(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate

C14H16NO2S- — CID 7129228

IUPAC(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
SMILESCC[C@](C)(CC(=O)[O-])Cc1nc2ccccc2s1
InChIInChI=1S/C14H17NO2S/c1-3-14(2,9-13(16)17)8-12-15-10-6-4-5-7-11(10)18-12/h4-7H,3,8-9H2,1-2H3,(H,16,17)/p-1/t14-/m0/s1
InChIKeyGIBIKRFPDXOAHN-AWEZNQCLSA-M
MW262.35 g/mol
LogP2.40
Rot. Bonds5

About (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate

(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate (PubChem CID 7129228) has the molecular formula C14H16NO2S- and a molecular weight of 262.35 g/mol. Its IUPAC name is (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate.

Molecular Properties

Compound Name(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
PubChem CID7129228
Molecular FormulaC14H16NO2S-
Molecular Weight262.35 g/mol
Exact Mass262.09
IUPAC Name(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
SMILESCC[C@](C)(CC(=O)[O-])Cc1nc2ccccc2s1
InChIInChI=1S/C14H17NO2S/c1-3-14(2,9-13(16)17)8-12-15-10-6-4-5-7-11(10)18-12/h4-7H,3,8-9H2,1-2H3,(H,16,17)/p-1/t14-/m0/s1
InChIKeyGIBIKRFPDXOAHN-AWEZNQCLSA-M
XLogP2.40
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanamide
CID 29195645
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-ylmethyl)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 17393194
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol
CID 81411411
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate?
The IUPAC name of (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate (CID 7129228) is (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate.
What is the SMILES notation for (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate?
The canonical SMILES for (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate is CC[C@](C)(CC(=O)[O-])Cc1nc2ccccc2s1.
What is the InChIKey of (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate?
The InChIKey is GIBIKRFPDXOAHN-AWEZNQCLSA-M. The full InChI is InChI=1S/C14H17NO2S/c1-3-14(2,9-13(16)17)8-12-15-10-6-4-5-7-11(10)18-12/h4-7H,3,8-9H2,1-2H3,(H,16,17)/p-1/t14-/m0/s1.
What are the key properties of (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate?
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate has a molecular weight of 262.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate is sourced from PubChem (CID 7129228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).