(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid

C11H10F2N2O4S2 — CID 166951372

IUPAC(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid
SMILESN[C@@H](CC(F)(F)S(=O)(=O)c1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H10F2N2O4S2/c12-11(13,5-6(14)9(16)17)21(18,19)10-15-7-3-1-2-4-8(7)20-10/h1-4,6H,5,14H2,(H,16,17)/t6-/m0/s1
InChIKeyPMGKKQBACLBEAZ-LURJTMIESA-N
MW336.34 g/mol
LogP1.46
Rot. Bonds5

About (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid

(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid (PubChem CID 166951372) has the molecular formula C11H10F2N2O4S2 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid
PubChem CID166951372
Molecular FormulaC11H10F2N2O4S2
Molecular Weight336.34 g/mol
Exact Mass336.01
IUPAC Name(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid
SMILESN[C@@H](CC(F)(F)S(=O)(=O)c1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H10F2N2O4S2/c12-11(13,5-6(14)9(16)17)21(18,19)10-15-7-3-1-2-4-8(7)20-10/h1-4,6H,5,14H2,(H,16,17)/t6-/m0/s1
InChIKeyPMGKKQBACLBEAZ-LURJTMIESA-N
XLogP1.46
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
N-(2-amino-2-hydroxyethyl)-1,3-benzothiazole-2-sulfonamide
CID 19894858
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine
CID 86760076
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
2-[(Z)-2-(benzenesulfonyl)ethenyl]sulfonyl-1,3-benzothiazole
CID 155105423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid (CID 166951372) is (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid is N[C@@H](CC(F)(F)S(=O)(=O)c1nc2ccccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid?
The InChIKey is PMGKKQBACLBEAZ-LURJTMIESA-N. The full InChI is InChI=1S/C11H10F2N2O4S2/c12-11(13,5-6(14)9(16)17)21(18,19)10-15-7-3-1-2-4-8(7)20-10/h1-4,6H,5,14H2,(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid?
(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid has a molecular weight of 336.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid is sourced from PubChem (CID 166951372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).