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

C18H9F3N2O3S — CID 11292212

IUPAC2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)c2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIInChI=1S/C18H9F3N2O3S/c19-10-5-11(20)17-15(14(10)21)22-18(27-17)16(26)9-6-23(7-13(24)25)12-4-2-1-3-8(9)12/h1-6H,7H2,(H,24,25)
InChIKeyLAFPEARAJSRTIU-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.98
Rot. Bonds4

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

2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid (PubChem CID 11292212) has the molecular formula C18H9F3N2O3S and a molecular weight of 390.34 g/mol. Its IUPAC name is 2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid
PubChem CID11292212
Molecular FormulaC18H9F3N2O3S
Molecular Weight390.34 g/mol
Exact Mass390.03
IUPAC Name2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)c2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIInChI=1S/C18H9F3N2O3S/c19-10-5-11(20)17-15(14(10)21)22-18(27-17)16(26)9-6-23(7-13(24)25)12-4-2-1-3-8(9)12/h1-6H,7H2,(H,24,25)
InChIKeyLAFPEARAJSRTIU-UHFFFAOYSA-N
XLogP3.98
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid (CID 11292212) is 2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)c2nc3c(F)c(F)cc(F)c3s2)c2ccccc21.
What is the InChIKey of 2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid?
The InChIKey is LAFPEARAJSRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N2O3S/c19-10-5-11(20)17-15(14(10)21)22-18(27-17)16(26)9-6-23(7-13(24)25)12-4-2-1-3-8(9)12/h1-6H,7H2,(H,24,25).
What are the key properties of 2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid?
2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid has a molecular weight of 390.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5,7-trifluoro-1,3-benzothiazole-2-carbonyl)indol-1-yl]acetic acid is sourced from PubChem (CID 11292212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).