3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol

C13H18N2O3S — CID 61147331

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H18N2O3S/c1-10(2)15(8-5-9-16)13-11-6-3-4-7-12(11)19(17,18)14-13/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyKTUFXCHFAPKTLZ-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.23
Rot. Bonds4

About 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol (PubChem CID 61147331) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol
PubChem CID61147331
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H18N2O3S/c1-10(2)15(8-5-9-16)13-11-6-3-4-7-12(11)19(17,18)14-13/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyKTUFXCHFAPKTLZ-UHFFFAOYSA-N
XLogP1.23
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol (CID 61147331) is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol is CC(C)N(CCCO)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol?
The InChIKey is KTUFXCHFAPKTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(2)15(8-5-9-16)13-11-6-3-4-7-12(11)19(17,18)14-13/h3-4,6-7,10,16H,5,8-9H2,1-2H3.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol?
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propan-1-ol has a molecular weight of 282.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 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-yl)-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 61147331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).