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

C24H15F3N2O2S — CID 54004746

IUPAC2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2nc3c(F)c(F)cc(F)c3s2)c2cc(-c3ccccc3)ccc2n1CC(=O)O
InChIInChI=1S/C24H15F3N2O2S/c1-12-20(24-28-22-21(27)16(25)10-17(26)23(22)32-24)15-9-14(13-5-3-2-4-6-13)7-8-18(15)29(12)11-19(30)31/h2-10H,11H2,1H3,(H,30,31)
InChIKeyKOBFGCSHZBLYOW-UHFFFAOYSA-N
MW452.46 g/mol
LogP6.40
Rot. Bonds4

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

2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid (PubChem CID 54004746) has the molecular formula C24H15F3N2O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid
PubChem CID54004746
Molecular FormulaC24H15F3N2O2S
Molecular Weight452.46 g/mol
Exact Mass452.08
IUPAC Name2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2nc3c(F)c(F)cc(F)c3s2)c2cc(-c3ccccc3)ccc2n1CC(=O)O
InChIInChI=1S/C24H15F3N2O2S/c1-12-20(24-28-22-21(27)16(25)10-17(26)23(22)32-24)15-9-14(13-5-3-2-4-6-13)7-8-18(15)29(12)11-19(30)31/h2-10H,11H2,1H3,(H,30,31)
InChIKeyKOBFGCSHZBLYOW-UHFFFAOYSA-N
XLogP6.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 56.40
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-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid (CID 54004746) is 2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid is Cc1c(-c2nc3c(F)c(F)cc(F)c3s2)c2cc(-c3ccccc3)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid?
The InChIKey is KOBFGCSHZBLYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O2S/c1-12-20(24-28-22-21(27)16(25)10-17(26)23(22)32-24)15-9-14(13-5-3-2-4-6-13)7-8-18(15)29(12)11-19(30)31/h2-10H,11H2,1H3,(H,30,31).
What are the key properties of 2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid?
2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid has a molecular weight of 452.46 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 54004746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).