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

C16H9BrF3NO2S — CID 21463571

IUPAC2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIInChI=1S/C16H9BrF3NO2S/c17-9-2-7(1-8(3-9)5-13(22)23)4-12-21-15-14(20)10(18)6-11(19)16(15)24-12/h1-3,6H,4-5H2,(H,22,23)
InChIKeyJVMPLKHBWUSGJJ-UHFFFAOYSA-N
MW416.22 g/mol
LogP4.69
Rot. Bonds4

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

2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid (PubChem CID 21463571) has the molecular formula C16H9BrF3NO2S and a molecular weight of 416.22 g/mol. Its IUPAC name is 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid
PubChem CID21463571
Molecular FormulaC16H9BrF3NO2S
Molecular Weight416.22 g/mol
Exact Mass414.95
IUPAC Name2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIInChI=1S/C16H9BrF3NO2S/c17-9-2-7(1-8(3-9)5-13(22)23)4-12-21-15-14(20)10(18)6-11(19)16(15)24-12/h1-3,6H,4-5H2,(H,22,23)
InChIKeyJVMPLKHBWUSGJJ-UHFFFAOYSA-N
XLogP4.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid (CID 21463571) is 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid is O=C(O)Cc1cc(Br)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1.
What is the InChIKey of 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid?
The InChIKey is JVMPLKHBWUSGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO2S/c17-9-2-7(1-8(3-9)5-13(22)23)4-12-21-15-14(20)10(18)6-11(19)16(15)24-12/h1-3,6H,4-5H2,(H,22,23).
What are the key properties of 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid?
2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid has a molecular weight of 416.22 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 21463571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).