2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane

C20H21FN2O2S — CID 145241135

IUPAC2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane
SMILESCC.Cc1c(CC(=O)O)c2cc(F)ccc2n1C1Nc2ccccc2S1
InChIInChI=1S/C18H15FN2O2S.C2H6/c1-10-12(9-17(22)23)13-8-11(19)6-7-15(13)21(10)18-20-14-4-2-3-5-16(14)24-18;1-2/h2-8,18,20H,9H2,1H3,(H,22,23);1-2H3
InChIKeyMLOVTHCPQMVWGF-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.42
Rot. Bonds3

About 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane

2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane (PubChem CID 145241135) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane
PubChem CID145241135
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane
SMILESCC.Cc1c(CC(=O)O)c2cc(F)ccc2n1C1Nc2ccccc2S1
InChIInChI=1S/C18H15FN2O2S.C2H6/c1-10-12(9-17(22)23)13-8-11(19)6-7-15(13)21(10)18-20-14-4-2-3-5-16(14)24-18;1-2/h2-8,18,20H,9H2,1H3,(H,22,23);1-2H3
InChIKeyMLOVTHCPQMVWGF-UHFFFAOYSA-N
XLogP5.42
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane?
The IUPAC name of 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane (CID 145241135) is 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane?
The canonical SMILES for 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane is CC.Cc1c(CC(=O)O)c2cc(F)ccc2n1C1Nc2ccccc2S1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane?
The InChIKey is MLOVTHCPQMVWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S.C2H6/c1-10-12(9-17(22)23)13-8-11(19)6-7-15(13)21(10)18-20-14-4-2-3-5-16(14)24-18;1-2/h2-8,18,20H,9H2,1H3,(H,22,23);1-2H3.
What are the key properties of 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane?
2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane has a molecular weight of 372.47 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane is sourced from PubChem (CID 145241135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).