3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid

C14H15F3N2O3S — CID 138003995

IUPAC3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid
SMILESCc1cc(C(C)N(C)Cc2nc(C(F)(F)F)cs2)oc1C(=O)O
InChIInChI=1S/C14H15F3N2O3S/c1-7-4-9(22-12(7)13(20)21)8(2)19(3)5-11-18-10(6-23-11)14(15,16)17/h4,6,8H,5H2,1-3H3,(H,20,21)
InChIKeyGULWQZMVBXXQRP-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.95
Rot. Bonds5

About 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid

3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid (PubChem CID 138003995) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid
PubChem CID138003995
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid
SMILESCc1cc(C(C)N(C)Cc2nc(C(F)(F)F)cs2)oc1C(=O)O
InChIInChI=1S/C14H15F3N2O3S/c1-7-4-9(22-12(7)13(20)21)8(2)19(3)5-11-18-10(6-23-11)14(15,16)17/h4,6,8H,5H2,1-3H3,(H,20,21)
InChIKeyGULWQZMVBXXQRP-UHFFFAOYSA-N
XLogP3.95
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid (CID 138003995) is 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid is Cc1cc(C(C)N(C)Cc2nc(C(F)(F)F)cs2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid?
The InChIKey is GULWQZMVBXXQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c1-7-4-9(22-12(7)13(20)21)8(2)19(3)5-11-18-10(6-23-11)14(15,16)17/h4,6,8H,5H2,1-3H3,(H,20,21).
What are the key properties of 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid?
3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 138003995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).