3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid

C17H15FN2O2S2 — CID 59520141

IUPAC3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccs1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H15FN2O2S2/c18-13-5-3-12(4-6-13)15-11-24-17(19-15)20(8-7-16(21)22)10-14-2-1-9-23-14/h1-6,9,11H,7-8,10H2,(H,21,22)
InChIKeyJUGBZQDOJJKDFL-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.49
Rot. Bonds7

About 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid

3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid (PubChem CID 59520141) has the molecular formula C17H15FN2O2S2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
PubChem CID59520141
Molecular FormulaC17H15FN2O2S2
Molecular Weight362.45 g/mol
Exact Mass362.06
IUPAC Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccs1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H15FN2O2S2/c18-13-5-3-12(4-6-13)15-11-24-17(19-15)20(8-7-16(21)22)10-14-2-1-9-23-14/h1-6,9,11H,7-8,10H2,(H,21,22)
InChIKeyJUGBZQDOJJKDFL-UHFFFAOYSA-N
XLogP4.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid (CID 59520141) is 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid is O=C(O)CCN(Cc1cccs1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
The InChIKey is JUGBZQDOJJKDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S2/c18-13-5-3-12(4-6-13)15-11-24-17(19-15)20(8-7-16(21)22)10-14-2-1-9-23-14/h1-6,9,11H,7-8,10H2,(H,21,22).
What are the key properties of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid has a molecular weight of 362.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 59520141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).