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

C18H15FN2O4S — CID 46890030

IUPAC2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2NS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C18H15FN2O4S/c1-10-17(18-12-4-2-3-5-15(12)26(24,25)20-18)13-8-11(19)6-7-14(13)21(10)9-16(22)23/h2-8,18,20H,9H2,1H3,(H,22,23)
InChIKeyULJBQIKLGBOHGM-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.55
Rot. Bonds3

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

2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 46890030) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID46890030
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2NS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C18H15FN2O4S/c1-10-17(18-12-4-2-3-5-15(12)26(24,25)20-18)13-8-11(19)6-7-14(13)21(10)9-16(22)23/h2-8,18,20H,9H2,1H3,(H,22,23)
InChIKeyULJBQIKLGBOHGM-UHFFFAOYSA-N
XLogP2.55
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid (CID 46890030) is 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(C2NS(=O)(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is ULJBQIKLGBOHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c1-10-17(18-12-4-2-3-5-15(12)26(24,25)20-18)13-8-11(19)6-7-14(13)21(10)9-16(22)23/h2-8,18,20H,9H2,1H3,(H,22,23).
What are the key properties of 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 374.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 46890030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).