2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol

C18H19FN2O4S — CID 122529320

IUPAC2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol
SMILESO=S1(=O)c2ccc(C=CNc3cccc(F)c3)cc2C(CO)N1CCO
InChIInChI=1S/C18H19FN2O4S/c19-14-2-1-3-15(11-14)20-7-6-13-4-5-18-16(10-13)17(12-23)21(8-9-22)26(18,24)25/h1-7,10-11,17,20,22-23H,8-9,12H2
InChIKeyDGXHLJYSFDSFTP-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.94
Rot. Bonds6

About 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol

2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol (PubChem CID 122529320) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol
PubChem CID122529320
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol
SMILESO=S1(=O)c2ccc(C=CNc3cccc(F)c3)cc2C(CO)N1CCO
InChIInChI=1S/C18H19FN2O4S/c19-14-2-1-3-15(11-14)20-7-6-13-4-5-18-16(10-13)17(12-23)21(8-9-22)26(18,24)25/h1-7,10-11,17,20,22-23H,8-9,12H2
InChIKeyDGXHLJYSFDSFTP-UHFFFAOYSA-N
XLogP1.94
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol?
The IUPAC name of 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol (CID 122529320) is 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol is O=S1(=O)c2ccc(C=CNc3cccc(F)c3)cc2C(CO)N1CCO.
What is the InChIKey of 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol?
The InChIKey is DGXHLJYSFDSFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c19-14-2-1-3-15(11-14)20-7-6-13-4-5-18-16(10-13)17(12-23)21(8-9-22)26(18,24)25/h1-7,10-11,17,20,22-23H,8-9,12H2.
What are the key properties of 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol?
2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol has a molecular weight of 378.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-fluoroanilino)ethenyl]-3-(hydroxymethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethanol is sourced from PubChem (CID 122529320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).