2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid

C13H14N2O3S — CID 29247596

IUPAC2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
SMILESCC(C)C(=O)Nc1nc2ccc(CC(=O)O)cc2s1
InChIInChI=1S/C13H14N2O3S/c1-7(2)12(18)15-13-14-9-4-3-8(6-11(16)17)5-10(9)19-13/h3-5,7H,6H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyNUZODTLPQQRHNN-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.52
Rot. Bonds4

About 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid

2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 29247596) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
PubChem CID29247596
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
SMILESCC(C)C(=O)Nc1nc2ccc(CC(=O)O)cc2s1
InChIInChI=1S/C13H14N2O3S/c1-7(2)12(18)15-13-14-9-4-3-8(6-11(16)17)5-10(9)19-13/h3-5,7H,6H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyNUZODTLPQQRHNN-UHFFFAOYSA-N
XLogP2.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289542
N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289562
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348581
2-[2-(2-methoxyethyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105314
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid (CID 29247596) is 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid is CC(C)C(=O)Nc1nc2ccc(CC(=O)O)cc2s1.
What is the InChIKey of 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is NUZODTLPQQRHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(2)12(18)15-13-14-9-4-3-8(6-11(16)17)5-10(9)19-13/h3-5,7H,6H2,1-2H3,(H,16,17)(H,14,15,18).
What are the key properties of 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid?
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 29247596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).