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

C12H12N2O3S — CID 29247510

IUPAC2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
SMILESCCC(=O)Nc1nc2ccc(CC(=O)O)cc2s1
InChIInChI=1S/C12H12N2O3S/c1-2-10(15)14-12-13-8-4-3-7(6-11(16)17)5-9(8)18-12/h3-5H,2,6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyMNDFXPYNEGUDLR-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.27
Rot. Bonds4

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

2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 29247510) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
PubChem CID29247510
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
SMILESCCC(=O)Nc1nc2ccc(CC(=O)O)cc2s1
InChIInChI=1S/C12H12N2O3S/c1-2-10(15)14-12-13-8-4-3-7(6-11(16)17)5-9(8)18-12/h3-5H,2,6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyMNDFXPYNEGUDLR-UHFFFAOYSA-N
XLogP2.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289626
N-[6-[2-[[(2R)-1-(furan-2-yl)propan-2-yl]amino]-2-oxoethyl]-1,3-benzothiazol-2-yl]propanamide
CID 92866148
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289588
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987
N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289861

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid (CID 29247510) is 2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid is CCC(=O)Nc1nc2ccc(CC(=O)O)cc2s1.
What is the InChIKey of 2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is MNDFXPYNEGUDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-10(15)14-12-13-8-4-3-7(6-11(16)17)5-9(8)18-12/h3-5H,2,6H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid?
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 264.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 29247510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).