(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid

C12H14N2O4S — CID 135794825

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-7(2)10(12(15)16)13-11-8-5-3-4-6-9(8)19(17,18)14-11/h3-7,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeySFZLNKSTEANLGU-SNVBAGLBSA-N
MW282.32 g/mol
LogP0.83
Rot. Bonds3

About (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid (PubChem CID 135794825) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
PubChem CID135794825
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-7(2)10(12(15)16)13-11-8-5-3-4-6-9(8)19(17,18)14-11/h3-7,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeySFZLNKSTEANLGU-SNVBAGLBSA-N
XLogP0.83
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 135901543
(2-amino-2-oxoethyl) (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135597948
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 135883987
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[2-(2-methylphenyl)ethyl]butanamide
CID 135931925
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid
CID 136990438
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 135890817
3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 136995324
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 135925781
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutan-1-one
CID 135665167

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid (CID 135794825) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid is CC(C)[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid?
The InChIKey is SFZLNKSTEANLGU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-7(2)10(12(15)16)13-11-8-5-3-4-6-9(8)19(17,18)14-11/h3-7,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid is sourced from PubChem (CID 135794825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).