3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid

C14H13NO5S — CID 91100037

IUPAC3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
SMILESCC(=O)C(CC(=O)O)(CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C14H13NO5S/c1-8(16)14(6-11(17)18,7-12(19)20)13-15-9-4-2-3-5-10(9)21-13/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyUECCVGLEEAWHOJ-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.07
Rot. Bonds6

About 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid

3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid (PubChem CID 91100037) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid.

Molecular Properties

Compound Name3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
PubChem CID91100037
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
SMILESCC(=O)C(CC(=O)O)(CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C14H13NO5S/c1-8(16)14(6-11(17)18,7-12(19)20)13-15-9-4-2-3-5-10(9)21-13/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyUECCVGLEEAWHOJ-UHFFFAOYSA-N
XLogP2.07
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate
CID 88519591
2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
CID 173374825
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866
2-(1,3-benzothiazol-2-ylsulfamoyl)acetic acid
CID 28774217

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid?
The IUPAC name of 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid (CID 91100037) is 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid.
What is the SMILES notation for 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid?
The canonical SMILES for 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid is CC(=O)C(CC(=O)O)(CC(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid?
The InChIKey is UECCVGLEEAWHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-8(16)14(6-11(17)18,7-12(19)20)13-15-9-4-2-3-5-10(9)21-13/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid?
3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid has a molecular weight of 307.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid is sourced from PubChem (CID 91100037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).