3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid

C19H15FN2O3S — CID 45491996

IUPAC3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1csc(-c2ccccc2F)n1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15FN2O3S/c20-16-7-2-1-6-15(16)18-22-14(11-26-18)9-17(23)21-10-12-4-3-5-13(8-12)19(24)25/h1-8,11H,9-10H2,(H,21,23)(H,24,25)
InChIKeyOQWJBFJBWJBEFO-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.51
Rot. Bonds6

About 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid

3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 45491996) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
PubChem CID45491996
Molecular FormulaC19H15FN2O3S
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Name3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1csc(-c2ccccc2F)n1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15FN2O3S/c20-16-7-2-1-6-15(16)18-22-14(11-26-18)9-17(23)21-10-12-4-3-5-13(8-12)19(24)25/h1-8,11H,9-10H2,(H,21,23)(H,24,25)
InChIKeyOQWJBFJBWJBEFO-UHFFFAOYSA-N
XLogP3.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid (CID 45491996) is 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid is O=C(Cc1csc(-c2ccccc2F)n1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is OQWJBFJBWJBEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c20-16-7-2-1-6-15(16)18-22-14(11-26-18)9-17(23)21-10-12-4-3-5-13(8-12)19(24)25/h1-8,11H,9-10H2,(H,21,23)(H,24,25).
What are the key properties of 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45491996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).