3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol

C13H13NO3S2 — CID 82850209

IUPAC3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol
SMILESCc1nc2c(cc(OCC(O)CO)c3ccsc32)s1
InChIInChI=1S/C13H13NO3S2/c1-7-14-12-11(19-7)4-10(17-6-8(16)5-15)9-2-3-18-13(9)12/h2-4,8,15-16H,5-6H2,1H3
InChIKeyBSYNNFASSWVORQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.55
Rot. Bonds4

About 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol

3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol (PubChem CID 82850209) has the molecular formula C13H13NO3S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol.

Molecular Properties

Compound Name3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol
PubChem CID82850209
Molecular FormulaC13H13NO3S2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Name3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol
SMILESCc1nc2c(cc(OCC(O)CO)c3ccsc32)s1
InChIInChI=1S/C13H13NO3S2/c1-7-14-12-11(19-7)4-10(17-6-8(16)5-15)9-2-3-18-13(9)12/h2-4,8,15-16H,5-6H2,1H3
InChIKeyBSYNNFASSWVORQ-UHFFFAOYSA-N
XLogP2.55
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol?
The IUPAC name of 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol (CID 82850209) is 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol.
What is the SMILES notation for 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol?
The canonical SMILES for 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol is Cc1nc2c(cc(OCC(O)CO)c3ccsc32)s1.
What is the InChIKey of 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol?
The InChIKey is BSYNNFASSWVORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-7-14-12-11(19-7)4-10(17-6-8(16)5-15)9-2-3-18-13(9)12/h2-4,8,15-16H,5-6H2,1H3.
What are the key properties of 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol?
3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol has a molecular weight of 295.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol is sourced from PubChem (CID 82850209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).