N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate

C15H12F6N2O4S2 — CID 121300129

IUPACN-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C(C)NC(=O)c2ccc(C(=O)C(F)(F)F)s2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S2.C2HF3O2/c1-6(8-5-21-7(2)18-8)17-12(20)10-4-3-9(22-10)11(19)13(14,15)16;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,17,20);(H,6,7)
InChIKeyBWVWCGXZPMRKMQ-UHFFFAOYSA-N
MW462.39 g/mol
LogP2.47
Rot. Bonds4

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

N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 121300129) has the molecular formula C15H12F6N2O4S2 and a molecular weight of 462.39 g/mol. Its IUPAC name is N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID121300129
Molecular FormulaC15H12F6N2O4S2
Molecular Weight462.39 g/mol
Exact Mass462.01
IUPAC NameN-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C(C)NC(=O)c2ccc(C(=O)C(F)(F)F)s2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S2.C2HF3O2/c1-6(8-5-21-7(2)18-8)17-12(20)10-4-3-9(22-10)11(19)13(14,15)16;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,17,20);(H,6,7)
InChIKeyBWVWCGXZPMRKMQ-UHFFFAOYSA-N
XLogP2.47
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate (CID 121300129) is N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate is Cc1[nH+]c(C(C)NC(=O)c2ccc(C(=O)C(F)(F)F)s2)cs1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is BWVWCGXZPMRKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S2.C2HF3O2/c1-6(8-5-21-7(2)18-8)17-12(20)10-4-3-9(22-10)11(19)13(14,15)16;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,17,20);(H,6,7).
What are the key properties of N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate?
N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 462.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1,3-thiazol-3-ium-4-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 121300129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).