2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid

C12H9F3N2O2S — CID 9154794

IUPAC2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-2-1-3-8(4-7)16-11-17-9(6-20-11)5-10(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyMVAGZWOEZCMLDD-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.53
Rot. Bonds4

About 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 9154794) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
PubChem CID9154794
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-2-1-3-8(4-7)16-11-17-9(6-20-11)5-10(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyMVAGZWOEZCMLDD-UHFFFAOYSA-N
XLogP3.53
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid (CID 9154794) is 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MVAGZWOEZCMLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-2-1-3-8(4-7)16-11-17-9(6-20-11)5-10(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 302.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 9154794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).