5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid

C14H13F3N2O4S2 — CID 122110740

IUPAC5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1csc(C(O)(CC(=O)NCc2ccc(C(=O)O)s2)C(F)(F)F)n1
InChIInChI=1S/C14H13F3N2O4S2/c1-7-6-24-12(19-7)13(23,14(15,16)17)4-10(20)18-5-8-2-3-9(25-8)11(21)22/h2-3,6,23H,4-5H2,1H3,(H,18,20)(H,21,22)
InChIKeyXOAJPALXZQCIJM-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.67
Rot. Bonds6

About 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110740) has the molecular formula C14H13F3N2O4S2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110740
Molecular FormulaC14H13F3N2O4S2
Molecular Weight394.40 g/mol
Exact Mass394.03
IUPAC Name5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1csc(C(O)(CC(=O)NCc2ccc(C(=O)O)s2)C(F)(F)F)n1
InChIInChI=1S/C14H13F3N2O4S2/c1-7-6-24-12(19-7)13(23,14(15,16)17)4-10(20)18-5-8-2-3-9(25-8)11(21)22/h2-3,6,23H,4-5H2,1H3,(H,18,20)(H,21,22)
InChIKeyXOAJPALXZQCIJM-UHFFFAOYSA-N
XLogP2.67
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110740) is 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid is Cc1csc(C(O)(CC(=O)NCc2ccc(C(=O)O)s2)C(F)(F)F)n1.
What is the InChIKey of 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is XOAJPALXZQCIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S2/c1-7-6-24-12(19-7)13(23,14(15,16)17)4-10(20)18-5-8-2-3-9(25-8)11(21)22/h2-3,6,23H,4-5H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 394.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).