ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate

C16H17F3N4O5S2 — CID 658138

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F
InChIInChI=1S/C16H17F3N4O5S2/c1-3-28-13(25)15(16(17,18)19,21-10(2)24)22-11-4-6-12(7-5-11)30(26,27)23-14-20-8-9-29-14/h4-9,22H,3H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyLPKLGOCTNJJASZ-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.31
Rot. Bonds8

About ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate (PubChem CID 658138) has the molecular formula C16H17F3N4O5S2 and a molecular weight of 466.46 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate
PubChem CID658138
Molecular FormulaC16H17F3N4O5S2
Molecular Weight466.46 g/mol
Exact Mass466.06
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F
InChIInChI=1S/C16H17F3N4O5S2/c1-3-28-13(25)15(16(17,18)19,21-10(2)24)22-11-4-6-12(7-5-11)30(26,27)23-14-20-8-9-29-14/h4-9,22H,3H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyLPKLGOCTNJJASZ-UHFFFAOYSA-N
XLogP2.31
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate (CID 658138) is ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate is CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate?
The InChIKey is LPKLGOCTNJJASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O5S2/c1-3-28-13(25)15(16(17,18)19,21-10(2)24)22-11-4-6-12(7-5-11)30(26,27)23-14-20-8-9-29-14/h4-9,22H,3H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate has a molecular weight of 466.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propanoate is sourced from PubChem (CID 658138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).