3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid

C17H13FN2O3S — CID 143975868

IUPAC3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2cc(F)ccc2s1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H13FN2O3S/c18-12-4-5-14-13(7-12)20-16(24-14)8-15(21)19-9-10-2-1-3-11(6-10)17(22)23/h1-7H,8-9H2,(H,19,21)(H,22,23)
InChIKeyWNNKXMZYDLFHAE-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.99
Rot. Bonds5

About 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid

3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 143975868) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
PubChem CID143975868
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2cc(F)ccc2s1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H13FN2O3S/c18-12-4-5-14-13(7-12)20-16(24-14)8-15(21)19-9-10-2-1-3-11(6-10)17(22)23/h1-7H,8-9H2,(H,19,21)(H,22,23)
InChIKeyWNNKXMZYDLFHAE-UHFFFAOYSA-N
XLogP2.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 45376637
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470590
3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470436
3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470467
4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470399
3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 45376767
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
2-phenyl-N-[[2-[[(2-phenylacetyl)amino]methyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methyl]acetamide
CID 17325456
3-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]benzoic acid
CID 107013440
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid
CID 58470165

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid (CID 143975868) is 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid is O=C(Cc1nc2cc(F)ccc2s1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is WNNKXMZYDLFHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-12-4-5-14-13(7-12)20-16(24-14)8-15(21)19-9-10-2-1-3-11(6-10)17(22)23/h1-7H,8-9H2,(H,19,21)(H,22,23).
What are the key properties of 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 143975868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).