(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol

C11H14N2O3S — CID 137262068

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
SMILESCC[C@H](CO)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H14N2O3S/c1-2-8(7-14)12-11-9-5-3-4-6-10(9)17(15,16)13-11/h3-6,8,14H,2,7H2,1H3,(H,12,13)/t8-/m1/s1
InChIKeyWYQBVPFBYOXDRS-MRVPVSSYSA-N
MW254.31 g/mol
LogP0.50
Rot. Bonds3

About (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol (PubChem CID 137262068) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
PubChem CID137262068
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
SMILESCC[C@H](CO)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H14N2O3S/c1-2-8(7-14)12-11-9-5-3-4-6-10(9)17(15,16)13-11/h3-6,8,14H,2,7H2,1H3,(H,12,13)/t8-/m1/s1
InChIKeyWYQBVPFBYOXDRS-MRVPVSSYSA-N
XLogP0.50
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.50
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

1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136755489
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136993455
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135794826
N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262111
[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757071
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol (CID 137262068) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol is CC[C@H](CO)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol?
The InChIKey is WYQBVPFBYOXDRS-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-8(7-14)12-11-9-5-3-4-6-10(9)17(15,16)13-11/h3-6,8,14H,2,7H2,1H3,(H,12,13)/t8-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol has a molecular weight of 254.31 g/mol, XLogP of 0.50, 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]butan-1-ol is sourced from PubChem (CID 137262068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).