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

C19H15FN2O2S — CID 11187351

IUPAC2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2nc3ccccc3s2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H15FN2O2S/c1-11-13(9-18-21-15-4-2-3-5-17(15)25-18)14-8-12(20)6-7-16(14)22(11)10-19(23)24/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyXWZXWQGSDNDQMJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.37
Rot. Bonds4

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

2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 11187351) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID11187351
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2nc3ccccc3s2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H15FN2O2S/c1-11-13(9-18-21-15-4-2-3-5-17(15)25-18)14-8-12(20)6-7-16(14)22(11)10-19(23)24/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyXWZXWQGSDNDQMJ-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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Related Compounds

Lidorestat
CID 157839
AC 93253
CID 16078948
2-{6-fluoro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9800756
2-[6-(morpholin-4-yl)-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl]acetic acid
CID 9804333
2-{3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9819307
2-{3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9819308
2-(3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-1H-indol-1-yl)acetic acid
CID 9821758
2-(5-methyl-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-1H-indol-1-yl)acetic acid
CID 9822496
2-{6-chloro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9822861
2-{6-phenyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9825086
2-{5-fluoro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9843574
2-{7-chloro-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9844475

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid (CID 11187351) is 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2nc3ccccc3s2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is XWZXWQGSDNDQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-11-13(9-18-21-15-4-2-3-5-17(15)25-18)14-8-12(20)6-7-16(14)22(11)10-19(23)24/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-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-[3-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11187351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).