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

C16H16N2O4S — CID 135404059

IUPAC1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol
SMILESO=S1(=O)N/C(=N\CC(O)COc2ccccc2)c2ccccc21
InChIInChI=1S/C16H16N2O4S/c19-12(11-22-13-6-2-1-3-7-13)10-17-16-14-8-4-5-9-15(14)23(20,21)18-16/h1-9,12,19H,10-11H2,(H,17,18)
InChIKeyAXIQZPWUCQHXLF-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.16
Rot. Bonds5

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

1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol (PubChem CID 135404059) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol
PubChem CID135404059
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol
SMILESO=S1(=O)N/C(=N\CC(O)COc2ccccc2)c2ccccc21
InChIInChI=1S/C16H16N2O4S/c19-12(11-22-13-6-2-1-3-7-13)10-17-16-14-8-4-5-9-15(14)23(20,21)18-16/h1-9,12,19H,10-11H2,(H,17,18)
InChIKeyAXIQZPWUCQHXLF-UHFFFAOYSA-N
XLogP1.16
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 3386011
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 135569837
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135753643
actinium;3-phenoxypropane-1,2-diol
CID 22981458
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135875096
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
N-[[1-(2-methylpropyl)cyclopropyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137248306

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol (CID 135404059) is 1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol is O=S1(=O)N/C(=N\CC(O)COc2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol?
The InChIKey is AXIQZPWUCQHXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-12(11-22-13-6-2-1-3-7-13)10-17-16-14-8-4-5-9-15(14)23(20,21)18-16/h1-9,12,19H,10-11H2,(H,17,18).
What are the key properties of 1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol?
1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol has a molecular weight of 332.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 135404059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).