3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol

C16H19NO2S2 — CID 114495960

IUPAC3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol
SMILESCCC(O)(CC)COc1cc2sc(C)nc2c2sccc12
InChIInChI=1S/C16H19NO2S2/c1-4-16(18,5-2)9-19-12-8-13-14(17-10(3)21-13)15-11(12)6-7-20-15/h6-8,18H,4-5,9H2,1-3H3
InChIKeyMIBXPBSHDPWGEE-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.75
Rot. Bonds5

About 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol

3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol (PubChem CID 114495960) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol
PubChem CID114495960
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol
SMILESCCC(O)(CC)COc1cc2sc(C)nc2c2sccc12
InChIInChI=1S/C16H19NO2S2/c1-4-16(18,5-2)9-19-12-8-13-14(17-10(3)21-13)15-11(12)6-7-20-15/h6-8,18H,4-5,9H2,1-3H3
InChIKeyMIBXPBSHDPWGEE-UHFFFAOYSA-N
XLogP4.75
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol?
The IUPAC name of 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol (CID 114495960) is 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol?
The canonical SMILES for 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol is CCC(O)(CC)COc1cc2sc(C)nc2c2sccc12.
What is the InChIKey of 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol?
The InChIKey is MIBXPBSHDPWGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-4-16(18,5-2)9-19-12-8-13-14(17-10(3)21-13)15-11(12)6-7-20-15/h6-8,18H,4-5,9H2,1-3H3.
What are the key properties of 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol?
3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol has a molecular weight of 321.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]pentan-3-ol is sourced from PubChem (CID 114495960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).