4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid

C23H17Cl2FN2O2S — CID 138607103

IUPAC4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCc2ccc(Cl)cc2Cl)c2nc3cccc(F)c3s2)cc1
InChIInChI=1S/C23H17Cl2FN2O2S/c24-17-9-8-15(18(25)12-17)10-11-28(13-14-4-6-16(7-5-14)22(29)30)23-27-20-3-1-2-19(26)21(20)31-23/h1-9,12H,10-11,13H2,(H,29,30)
InChIKeyKQCCHVVMOGLMRH-UHFFFAOYSA-N
MW475.37 g/mol
LogP6.69
Rot. Bonds7

About 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid

4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid (PubChem CID 138607103) has the molecular formula C23H17Cl2FN2O2S and a molecular weight of 475.37 g/mol. Its IUPAC name is 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid
PubChem CID138607103
Molecular FormulaC23H17Cl2FN2O2S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC Name4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCc2ccc(Cl)cc2Cl)c2nc3cccc(F)c3s2)cc1
InChIInChI=1S/C23H17Cl2FN2O2S/c24-17-9-8-15(18(25)12-17)10-11-28(13-14-4-6-16(7-5-14)22(29)30)23-27-20-3-1-2-19(26)21(20)31-23/h1-9,12H,10-11,13H2,(H,29,30)
InChIKeyKQCCHVVMOGLMRH-UHFFFAOYSA-N
XLogP6.69
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.37
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid (CID 138607103) is 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid is O=C(O)c1ccc(CN(CCc2ccc(Cl)cc2Cl)c2nc3cccc(F)c3s2)cc1.
What is the InChIKey of 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid?
The InChIKey is KQCCHVVMOGLMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O2S/c24-17-9-8-15(18(25)12-17)10-11-28(13-14-4-6-16(7-5-14)22(29)30)23-27-20-3-1-2-19(26)21(20)31-23/h1-9,12H,10-11,13H2,(H,29,30).
What are the key properties of 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid?
4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid has a molecular weight of 475.37 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dichlorophenyl)ethyl-(7-fluoro-1,3-benzothiazol-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 138607103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).