N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C14H10F6N2O4S2 — CID 171927586

IUPACN-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S2.C2HF3O2/c1-6(7-4-20-5-16-7)17-11(19)9-3-2-8(21-9)10(18)12(13,14)15;3-2(4,5)1(6)7/h2-6H,1H3,(H,17,19);(H,6,7)
InChIKeyHVXMYKFSHAQAFR-UHFFFAOYSA-N
MW448.37 g/mol
LogP4.07
Rot. Bonds4

About N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171927586) has the molecular formula C14H10F6N2O4S2 and a molecular weight of 448.37 g/mol. Its IUPAC name is N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171927586
Molecular FormulaC14H10F6N2O4S2
Molecular Weight448.37 g/mol
Exact Mass448.00
IUPAC NameN-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S2.C2HF3O2/c1-6(7-4-20-5-16-7)17-11(19)9-3-2-8(21-9)10(18)12(13,14)15;3-2(4,5)1(6)7/h2-6H,1H3,(H,17,19);(H,6,7)
InChIKeyHVXMYKFSHAQAFR-UHFFFAOYSA-N
XLogP4.07
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 171927586) is N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cscn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HVXMYKFSHAQAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S2.C2HF3O2/c1-6(7-4-20-5-16-7)17-11(19)9-3-2-8(21-9)10(18)12(13,14)15;3-2(4,5)1(6)7/h2-6H,1H3,(H,17,19);(H,6,7).
What are the key properties of N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-thiazol-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).