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

C18H15F3N2O2S2 — CID 59520175

IUPAC3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccs1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C18H15F3N2O2S2/c19-18(20,21)13-5-3-12(4-6-13)15-11-27-17(22-15)23(8-7-16(24)25)10-14-2-1-9-26-14/h1-6,9,11H,7-8,10H2,(H,24,25)
InChIKeyDDAGAYWXKBJGRY-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.37
Rot. Bonds7

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

3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 59520175) has the molecular formula C18H15F3N2O2S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID59520175
Molecular FormulaC18H15F3N2O2S2
Molecular Weight412.46 g/mol
Exact Mass412.05
IUPAC Name3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccs1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C18H15F3N2O2S2/c19-18(20,21)13-5-3-12(4-6-13)15-11-27-17(22-15)23(8-7-16(24)25)10-14-2-1-9-26-14/h1-6,9,11H,7-8,10H2,(H,24,25)
InChIKeyDDAGAYWXKBJGRY-UHFFFAOYSA-N
XLogP5.37
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 59520175) is 3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid is O=C(O)CCN(Cc1cccs1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is DDAGAYWXKBJGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S2/c19-18(20,21)13-5-3-12(4-6-13)15-11-27-17(22-15)23(8-7-16(24)25)10-14-2-1-9-26-14/h1-6,9,11H,7-8,10H2,(H,24,25).
What are the key properties of 3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid?
3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 412.46 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[thiophen-2-ylmethyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 59520175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).