3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid

C19H14F6N2O2S2 — CID 59520219

IUPAC3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccs1)c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C19H14F6N2O2S2/c20-18(21,22)12-6-11(7-13(8-12)19(23,24)25)15-10-31-17(26-15)27(4-3-16(28)29)9-14-2-1-5-30-14/h1-2,5-8,10H,3-4,9H2,(H,28,29)
InChIKeyRHOYGVGBYBNDHE-UHFFFAOYSA-N
MW480.46 g/mol
LogP6.39
Rot. Bonds7

About 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid

3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid (PubChem CID 59520219) has the molecular formula C19H14F6N2O2S2 and a molecular weight of 480.46 g/mol. Its IUPAC name is 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
PubChem CID59520219
Molecular FormulaC19H14F6N2O2S2
Molecular Weight480.46 g/mol
Exact Mass480.04
IUPAC Name3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccs1)c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C19H14F6N2O2S2/c20-18(21,22)12-6-11(7-13(8-12)19(23,24)25)15-10-31-17(26-15)27(4-3-16(28)29)9-14-2-1-5-30-14/h1-2,5-8,10H,3-4,9H2,(H,28,29)
InChIKeyRHOYGVGBYBNDHE-UHFFFAOYSA-N
XLogP6.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid (CID 59520219) is 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid is O=C(O)CCN(Cc1cccs1)c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1.
What is the InChIKey of 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
The InChIKey is RHOYGVGBYBNDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O2S2/c20-18(21,22)12-6-11(7-13(8-12)19(23,24)25)15-10-31-17(26-15)27(4-3-16(28)29)9-14-2-1-5-30-14/h1-2,5-8,10H,3-4,9H2,(H,28,29).
What are the key properties of 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid?
3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid has a molecular weight of 480.46 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 59520219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).