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

C14H14N2O3S2 — CID 137249028

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol
SMILESO=S1(=O)N/C(=N\C(CCO)c2cccs2)c2ccccc21
InChIInChI=1S/C14H14N2O3S2/c17-8-7-11(12-5-3-9-20-12)15-14-10-4-1-2-6-13(10)21(18,19)16-14/h1-6,9,11,17H,7-8H2,(H,15,16)
InChIKeyXEUQWIMZKVTBOY-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.91
Rot. Bonds4

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol (PubChem CID 137249028) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol
PubChem CID137249028
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol
SMILESO=S1(=O)N/C(=N\C(CCO)c2cccs2)c2ccccc21
InChIInChI=1S/C14H14N2O3S2/c17-8-7-11(12-5-3-9-20-12)15-14-10-4-1-2-6-13(10)21(18,19)16-14/h1-6,9,11,17H,7-8H2,(H,15,16)
InChIKeyXEUQWIMZKVTBOY-UHFFFAOYSA-N
XLogP1.91
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.91
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

1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine
CID 135665519
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135680039
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135794826
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide
CID 135773516
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine
CID 135893857
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135736564
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate
CID 135960853

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol (CID 137249028) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol is O=S1(=O)N/C(=N\C(CCO)c2cccs2)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol?
The InChIKey is XEUQWIMZKVTBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c17-8-7-11(12-5-3-9-20-12)15-14-10-4-1-2-6-13(10)21(18,19)16-14/h1-6,9,11,17H,7-8H2,(H,15,16).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol has a molecular weight of 322.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol is sourced from PubChem (CID 137249028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).