3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol

C13H18N2O4S2 — CID 168595171

IUPAC3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
SMILESCC(C)S(=O)(=O)c1nc2ccc(NCC(O)CO)cc2s1
InChIInChI=1S/C13H18N2O4S2/c1-8(2)21(18,19)13-15-11-4-3-9(5-12(11)20-13)14-6-10(17)7-16/h3-5,8,10,14,16-17H,6-7H2,1-2H3
InChIKeyGAUXXZVYCKZUCF-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.24
Rot. Bonds6

About 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol

3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol (PubChem CID 168595171) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
PubChem CID168595171
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
SMILESCC(C)S(=O)(=O)c1nc2ccc(NCC(O)CO)cc2s1
InChIInChI=1S/C13H18N2O4S2/c1-8(2)21(18,19)13-15-11-4-3-9(5-12(11)20-13)14-6-10(17)7-16/h3-5,8,10,14,16-17H,6-7H2,1-2H3
InChIKeyGAUXXZVYCKZUCF-UHFFFAOYSA-N
XLogP1.24
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol (CID 168595171) is 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol is CC(C)S(=O)(=O)c1nc2ccc(NCC(O)CO)cc2s1.
What is the InChIKey of 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol?
The InChIKey is GAUXXZVYCKZUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-8(2)21(18,19)13-15-11-4-3-9(5-12(11)20-13)14-6-10(17)7-16/h3-5,8,10,14,16-17H,6-7H2,1-2H3.
What are the key properties of 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol?
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol has a molecular weight of 330.43 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol is sourced from PubChem (CID 168595171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).