3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol

C15H15F3N2OS — CID 89385117

IUPAC3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol
SMILESC=C(O)C(C)(C)c1csc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H15F3N2OS/c1-9(21)14(2,3)12-8-22-13(20-12)19-11-6-4-10(5-7-11)15(16,17)18/h4-8,21H,1H2,2-3H3,(H,19,20)
InChIKeyOTEVBNYHVVYIRN-UHFFFAOYSA-N
MW328.36 g/mol
LogP5.25
Rot. Bonds4

About 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol

3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol (PubChem CID 89385117) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol.

Molecular Properties

Compound Name3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol
PubChem CID89385117
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC Name3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol
SMILESC=C(O)C(C)(C)c1csc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H15F3N2OS/c1-9(21)14(2,3)12-8-22-13(20-12)19-11-6-4-10(5-7-11)15(16,17)18/h4-8,21H,1H2,2-3H3,(H,19,20)
InChIKeyOTEVBNYHVVYIRN-UHFFFAOYSA-N
XLogP5.25
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.36
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol?
The IUPAC name of 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol (CID 89385117) is 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol.
What is the SMILES notation for 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol?
The canonical SMILES for 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol is C=C(O)C(C)(C)c1csc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol?
The InChIKey is OTEVBNYHVVYIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2OS/c1-9(21)14(2,3)12-8-22-13(20-12)19-11-6-4-10(5-7-11)15(16,17)18/h4-8,21H,1H2,2-3H3,(H,19,20).
What are the key properties of 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol?
3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol has a molecular weight of 328.36 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol is sourced from PubChem (CID 89385117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).