1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone

C15H13F5N2OS — CID 25266945

IUPAC1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N\c1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C15H13F5N2OS/c1-4-22-7(2)13(8(3)23)24-14(22)21-9-5-10(16)12(11(17)6-9)15(18,19)20/h5-6H,4H2,1-3H3/b21-14-
InChIKeyFCMGNIRTJMNYNT-STZFKDTASA-N
MW364.34 g/mol
LogP4.61
Rot. Bonds3

About 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 25266945) has the molecular formula C15H13F5N2OS and a molecular weight of 364.34 g/mol. Its IUPAC name is 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID25266945
Molecular FormulaC15H13F5N2OS
Molecular Weight364.34 g/mol
Exact Mass364.07
IUPAC Name1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N\c1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C15H13F5N2OS/c1-4-22-7(2)13(8(3)23)24-14(22)21-9-5-10(16)12(11(17)6-9)15(18,19)20/h5-6H,4H2,1-3H3/b21-14-
InChIKeyFCMGNIRTJMNYNT-STZFKDTASA-N
XLogP4.61
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone (CID 25266945) is 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone is CCn1c(C)c(C(C)=O)s/c1=N\c1cc(F)c(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is FCMGNIRTJMNYNT-STZFKDTASA-N. The full InChI is InChI=1S/C15H13F5N2OS/c1-4-22-7(2)13(8(3)23)24-14(22)21-9-5-10(16)12(11(17)6-9)15(18,19)20/h5-6H,4H2,1-3H3/b21-14-.
What are the key properties of 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 364.34 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]imino-3-ethyl-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 25266945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).