N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide

C6H3F3N2O4S2 — CID 57153340

IUPACN-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide
SMILESO=CNc1ncc(S(=O)(=O)C(=O)C(F)(F)F)s1
InChIInChI=1S/C6H3F3N2O4S2/c7-6(8,9)4(13)17(14,15)3-1-10-5(16-3)11-2-12/h1-2H,(H,10,11,12)
InChIKeyTZVHKWBUJRUWPB-UHFFFAOYSA-N
MW288.23 g/mol
LogP0.57
Rot. Bonds3

About N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide

N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide (PubChem CID 57153340) has the molecular formula C6H3F3N2O4S2 and a molecular weight of 288.23 g/mol. Its IUPAC name is N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide.

Molecular Properties

Compound NameN-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide
PubChem CID57153340
Molecular FormulaC6H3F3N2O4S2
Molecular Weight288.23 g/mol
Exact Mass287.95
IUPAC NameN-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide
SMILESO=CNc1ncc(S(=O)(=O)C(=O)C(F)(F)F)s1
InChIInChI=1S/C6H3F3N2O4S2/c7-6(8,9)4(13)17(14,15)3-1-10-5(16-3)11-2-12/h1-2H,(H,10,11,12)
InChIKeyTZVHKWBUJRUWPB-UHFFFAOYSA-N
XLogP0.57
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide?
The IUPAC name of N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide (CID 57153340) is N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide.
What is the SMILES notation for N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide?
The canonical SMILES for N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide is O=CNc1ncc(S(=O)(=O)C(=O)C(F)(F)F)s1.
What is the InChIKey of N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide?
The InChIKey is TZVHKWBUJRUWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O4S2/c7-6(8,9)4(13)17(14,15)3-1-10-5(16-3)11-2-12/h1-2H,(H,10,11,12).
What are the key properties of N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide?
N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide has a molecular weight of 288.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2,2-trifluoroacetyl)sulfonyl-1,3-thiazol-2-yl]formamide is sourced from PubChem (CID 57153340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).