2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid

C19H13F3N2O2S — CID 11349802

IUPAC2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIInChI=1S/C19H13F3N2O2S/c20-12-7-13(21)19-18(17(12)22)23-15(27-19)6-5-10-8-24(9-16(25)26)14-4-2-1-3-11(10)14/h1-4,7-8H,5-6,9H2,(H,25,26)
InChIKeyVDZUYWMVYLIKHW-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.54
Rot. Bonds5

About 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid

2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid (PubChem CID 11349802) has the molecular formula C19H13F3N2O2S and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid
PubChem CID11349802
Molecular FormulaC19H13F3N2O2S
Molecular Weight390.39 g/mol
Exact Mass390.06
IUPAC Name2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIInChI=1S/C19H13F3N2O2S/c20-12-7-13(21)19-18(17(12)22)23-15(27-19)6-5-10-8-24(9-16(25)26)14-4-2-1-3-11(10)14/h1-4,7-8H,5-6,9H2,(H,25,26)
InChIKeyVDZUYWMVYLIKHW-UHFFFAOYSA-N
XLogP4.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid (CID 11349802) is 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21.
What is the InChIKey of 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid?
The InChIKey is VDZUYWMVYLIKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2S/c20-12-7-13(21)19-18(17(12)22)23-15(27-19)6-5-10-8-24(9-16(25)26)14-4-2-1-3-11(10)14/h1-4,7-8H,5-6,9H2,(H,25,26).
What are the key properties of 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid?
2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid has a molecular weight of 390.39 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)ethyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11349802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).