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

C19H15FN2O2S — CID 58628171

IUPAC2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1Cc1nc2ccccc2s1
InChIInChI=1S/C19H15FN2O2S/c1-11-13(9-19(23)24)14-8-12(20)6-7-16(14)22(11)10-18-21-15-4-2-3-5-17(15)25-18/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyRUDKYCJFISENJV-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.37
Rot. Bonds4

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

2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 58628171) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid
PubChem CID58628171
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1Cc1nc2ccccc2s1
InChIInChI=1S/C19H15FN2O2S/c1-11-13(9-19(23)24)14-8-12(20)6-7-16(14)22(11)10-18-21-15-4-2-3-5-17(15)25-18/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyRUDKYCJFISENJV-UHFFFAOYSA-N
XLogP4.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
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-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid (CID 58628171) is 2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is RUDKYCJFISENJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-11-13(9-19(23)24)14-8-12(20)6-7-16(14)22(11)10-18-21-15-4-2-3-5-17(15)25-18/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid?
2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 354.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 58628171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).