3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid

C12H14N2O2S — CID 68784217

IUPAC3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid
SMILESCC(Nc1ccc2ncsc2c1)C(C)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-7(12(15)16)8(2)14-9-3-4-10-11(5-9)17-6-13-10/h3-8,14H,1-2H3,(H,15,16)
InChIKeyMJWCBUUNDFRAGD-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.82
Rot. Bonds4

About 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid

3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid (PubChem CID 68784217) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid
PubChem CID68784217
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid
SMILESCC(Nc1ccc2ncsc2c1)C(C)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-7(12(15)16)8(2)14-9-3-4-10-11(5-9)17-6-13-10/h3-8,14H,1-2H3,(H,15,16)
InChIKeyMJWCBUUNDFRAGD-UHFFFAOYSA-N
XLogP2.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(1,3-benzothiazol-6-ylamino)ethyl]furan-2-carboxylic acid
CID 107805884
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
CID 103936349
2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107806076
(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one
CID 95579019
N-(2-methylpentan-3-yl)-1,3-benzothiazol-6-amine
CID 107804012
N-(1-methylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
CID 113354920
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid (CID 68784217) is 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid is CC(Nc1ccc2ncsc2c1)C(C)C(=O)O.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid?
The InChIKey is MJWCBUUNDFRAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7(12(15)16)8(2)14-9-3-4-10-11(5-9)17-6-13-10/h3-8,14H,1-2H3,(H,15,16).
What are the key properties of 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid?
3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid is sourced from PubChem (CID 68784217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).