[4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate

C14H8F6N2O4S2 — CID 90921917

IUPAC[4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1csc(OC(=O)C(F)(F)F)n1
InChIInChI=1S/C14H8F6N2O4S2/c1-5(6-4-27-12(22-6)26-11(25)14(18,19)20)21-10(24)8-3-2-7(28-8)9(23)13(15,16)17/h2-5H,1H3,(H,21,24)
InChIKeyHUZOJKQOCYOYTB-UHFFFAOYSA-N
MW446.35 g/mol
LogP3.91
Rot. Bonds5

About [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate

[4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate (PubChem CID 90921917) has the molecular formula C14H8F6N2O4S2 and a molecular weight of 446.35 g/mol. Its IUPAC name is [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate
PubChem CID90921917
Molecular FormulaC14H8F6N2O4S2
Molecular Weight446.35 g/mol
Exact Mass445.98
IUPAC Name[4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate
SMILESCC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1csc(OC(=O)C(F)(F)F)n1
InChIInChI=1S/C14H8F6N2O4S2/c1-5(6-4-27-12(22-6)26-11(25)14(18,19)20)21-10(24)8-3-2-7(28-8)9(23)13(15,16)17/h2-5H,1H3,(H,21,24)
InChIKeyHUZOJKQOCYOYTB-UHFFFAOYSA-N
XLogP3.91
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate (CID 90921917) is [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate is CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1csc(OC(=O)C(F)(F)F)n1.
What is the InChIKey of [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is HUZOJKQOCYOYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N2O4S2/c1-5(6-4-27-12(22-6)26-11(25)14(18,19)20)21-10(24)8-3-2-7(28-8)9(23)13(15,16)17/h2-5H,1H3,(H,21,24).
What are the key properties of [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate?
[4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 446.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]amino]ethyl]-1,3-thiazol-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90921917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).