2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid

C18H13FN2O2S — CID 11279241

IUPAC2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2nc3c(F)cccc3s2)c2ccccc21
InChIInChI=1S/C18H13FN2O2S/c19-13-5-3-7-15-18(13)20-16(24-15)8-11-9-21(10-17(22)23)14-6-2-1-4-12(11)14/h1-7,9H,8,10H2,(H,22,23)
InChIKeyVMWZIBFOMSVTEY-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.07
Rot. Bonds4

About 2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid

2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid (PubChem CID 11279241) has the molecular formula C18H13FN2O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid
PubChem CID11279241
Molecular FormulaC18H13FN2O2S
Molecular Weight340.38 g/mol
Exact Mass340.07
IUPAC Name2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2nc3c(F)cccc3s2)c2ccccc21
InChIInChI=1S/C18H13FN2O2S/c19-13-5-3-7-15-18(13)20-16(24-15)8-11-9-21(10-17(22)23)14-6-2-1-4-12(11)14/h1-7,9H,8,10H2,(H,22,23)
InChIKeyVMWZIBFOMSVTEY-UHFFFAOYSA-N
XLogP4.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Lidorestat
CID 157839
2-(3-((4,5,7-trifluorobenzo(d)thiazol-2-yl)methyl)-1H-pyrrolo(2,3-b)pyridin-1-yl)acetic acid
CID 10150441
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-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid (CID 11279241) is 2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(Cc2nc3c(F)cccc3s2)c2ccccc21.
What is the InChIKey of 2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid?
The InChIKey is VMWZIBFOMSVTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S/c19-13-5-3-7-15-18(13)20-16(24-15)8-11-9-21(10-17(22)23)14-6-2-1-4-12(11)14/h1-7,9H,8,10H2,(H,22,23).
What are the key properties of 2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid?
2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 340.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11279241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).