6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

C14H19NO4S — CID 174680011

IUPAC6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1CCc2nc(C(=O)O)sc2C1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-11(16)7-8-4-5-9-10(6-8)20-12(15-9)13(17)18/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyFRPIHGIYHPHOMP-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.68
Rot. Bonds3

About 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid (PubChem CID 174680011) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
PubChem CID174680011
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1CCc2nc(C(=O)O)sc2C1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-11(16)7-8-4-5-9-10(6-8)20-12(15-9)13(17)18/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyFRPIHGIYHPHOMP-UHFFFAOYSA-N
XLogP2.68
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid with MolForge

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Related Compounds

(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 124512009
6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298
1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone
CID 63526150
2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
CID 84695210
tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 141145832
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167682090
5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 66740025
4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid
CID 23087950
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909
tert-butyl 2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]acetate
CID 171697727
6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 62927739

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid (CID 174680011) is 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid is CC(C)(C)OC(=O)CC1CCc2nc(C(=O)O)sc2C1.
What is the InChIKey of 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is FRPIHGIYHPHOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,3)19-11(16)7-8-4-5-9-10(6-8)20-12(15-9)13(17)18/h8H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 174680011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).