3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid

C11H9F3N2O2S2 — CID 166263888

IUPAC3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C11H9F3N2O2S2/c12-11(13,14)10-16-5-7(20-10)4-15-3-6-1-2-19-8(6)9(17)18/h1-2,5,15H,3-4H2,(H,17,18)
InChIKeyAIXFWUWTABRWLB-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.21
Rot. Bonds5

About 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid

3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 166263888) has the molecular formula C11H9F3N2O2S2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID166263888
Molecular FormulaC11H9F3N2O2S2
Molecular Weight322.33 g/mol
Exact Mass322.01
IUPAC Name3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C11H9F3N2O2S2/c12-11(13,14)10-16-5-7(20-10)4-15-3-6-1-2-19-8(6)9(17)18/h1-2,5,15H,3-4H2,(H,17,18)
InChIKeyAIXFWUWTABRWLB-UHFFFAOYSA-N
XLogP3.21
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid (CID 166263888) is 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNCc1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is AIXFWUWTABRWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S2/c12-11(13,14)10-16-5-7(20-10)4-15-3-6-1-2-19-8(6)9(17)18/h1-2,5,15H,3-4H2,(H,17,18).
What are the key properties of 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid?
3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 322.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166263888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).