3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid

C12H11FN2O3S — CID 136549203

IUPAC3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCc1c(F)ccc2sc(NC(=O)C(C)C(=O)O)nc12
InChIInChI=1S/C12H11FN2O3S/c1-5-7(13)3-4-8-9(5)14-12(19-8)15-10(16)6(2)11(17)18/h3-4,6H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyKSKJHEPKKYWEEM-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.40
Rot. Bonds3

About 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid

3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 136549203) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID136549203
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCc1c(F)ccc2sc(NC(=O)C(C)C(=O)O)nc12
InChIInChI=1S/C12H11FN2O3S/c1-5-7(13)3-4-8-9(5)14-12(19-8)15-10(16)6(2)11(17)18/h3-4,6H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyKSKJHEPKKYWEEM-UHFFFAOYSA-N
XLogP2.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 119957674
2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 19210259
2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 134699243
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethylbutanamide
CID 35569941
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 735318
4-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192526
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597284
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
2,5-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3297562
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119266077
1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121082406

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid (CID 136549203) is 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid is Cc1c(F)ccc2sc(NC(=O)C(C)C(=O)O)nc12.
What is the InChIKey of 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is KSKJHEPKKYWEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-5-7(13)3-4-8-9(5)14-12(19-8)15-10(16)6(2)11(17)18/h3-4,6H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid?
3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 136549203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).