3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol

C18H17FN2O4S — CID 122529463

IUPAC3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol
SMILESO=S1(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2CN1CC(O)CO
InChIInChI=1S/C18H17FN2O4S/c19-13-2-3-15-16(7-20-17(15)6-13)11-1-4-18-12(5-11)8-21(26(18,24)25)9-14(23)10-22/h1-7,14,20,22-23H,8-10H2
InChIKeyBRYVWWIWOBEVKY-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.83
Rot. Bonds4

About 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol

3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol (PubChem CID 122529463) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol
PubChem CID122529463
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol
SMILESO=S1(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2CN1CC(O)CO
InChIInChI=1S/C18H17FN2O4S/c19-13-2-3-15-16(7-20-17(15)6-13)11-1-4-18-12(5-11)8-21(26(18,24)25)9-14(23)10-22/h1-7,14,20,22-23H,8-10H2
InChIKeyBRYVWWIWOBEVKY-UHFFFAOYSA-N
XLogP1.83
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol?
The IUPAC name of 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol (CID 122529463) is 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol?
The canonical SMILES for 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol is O=S1(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2CN1CC(O)CO.
What is the InChIKey of 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol?
The InChIKey is BRYVWWIWOBEVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c19-13-2-3-15-16(7-20-17(15)6-13)11-1-4-18-12(5-11)8-21(26(18,24)25)9-14(23)10-22/h1-7,14,20,22-23H,8-10H2.
What are the key properties of 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol?
3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol has a molecular weight of 376.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol is sourced from PubChem (CID 122529463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).