4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid

C14H17NO3S — CID 81435443

IUPAC4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid
SMILESCC(C)CC(Cn1sc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-9(2)7-10(14(17)18)8-15-13(16)11-5-3-4-6-12(11)19-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyWNAIYZHFXJWVNR-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.81
Rot. Bonds5

About 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid

4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid (PubChem CID 81435443) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid
PubChem CID81435443
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid
SMILESCC(C)CC(Cn1sc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-9(2)7-10(14(17)18)8-15-13(16)11-5-3-4-6-12(11)19-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyWNAIYZHFXJWVNR-UHFFFAOYSA-N
XLogP2.81
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid (CID 81435443) is 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid is CC(C)CC(Cn1sc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid?
The InChIKey is WNAIYZHFXJWVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(2)7-10(14(17)18)8-15-13(16)11-5-3-4-6-12(11)19-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid?
4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid is sourced from PubChem (CID 81435443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).