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

C10H10F2N2O3S — CID 136794774

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
SMILESO=S1(=O)N/C(=N\CC(O)C(F)F)c2ccccc21
InChIInChI=1S/C10H10F2N2O3S/c11-9(12)7(15)5-13-10-6-3-1-2-4-8(6)18(16,17)14-10/h1-4,7,9,15H,5H2,(H,13,14)
InChIKeyIUBUGYOIDNROJN-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.35
Rot. Bonds3

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol (PubChem CID 136794774) has the molecular formula C10H10F2N2O3S and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
PubChem CID136794774
Molecular FormulaC10H10F2N2O3S
Molecular Weight276.26 g/mol
Exact Mass276.04
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
SMILESO=S1(=O)N/C(=N\CC(O)C(F)F)c2ccccc21
InChIInChI=1S/C10H10F2N2O3S/c11-9(12)7(15)5-13-10-6-3-1-2-4-8(6)18(16,17)14-10/h1-4,7,9,15H,5H2,(H,13,14)
InChIKeyIUBUGYOIDNROJN-UHFFFAOYSA-N
XLogP0.35
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.35
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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide
CID 136849669
1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol
CID 135404059
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136886325
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol (CID 136794774) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol is O=S1(=O)N/C(=N\CC(O)C(F)F)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol?
The InChIKey is IUBUGYOIDNROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O3S/c11-9(12)7(15)5-13-10-6-3-1-2-4-8(6)18(16,17)14-10/h1-4,7,9,15H,5H2,(H,13,14).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol has a molecular weight of 276.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 136794774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).