methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate

C13H11F4NO3S2 — CID 91024362

IUPACmethyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1sc(-c2ccc(C(F)(F)F)cc2F)nc1C
InChIInChI=1S/C13H11F4NO3S2/c1-7-11(6-23(19,20)21-2)22-12(18-7)9-4-3-8(5-10(9)14)13(15,16)17/h3-5H,6H2,1-2H3
InChIKeyUJZIOZRMWBJDSQ-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.75
Rot. Bonds4

About methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate

methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate (PubChem CID 91024362) has the molecular formula C13H11F4NO3S2 and a molecular weight of 369.36 g/mol. Its IUPAC name is methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate
PubChem CID91024362
Molecular FormulaC13H11F4NO3S2
Molecular Weight369.36 g/mol
Exact Mass369.01
IUPAC Namemethyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1sc(-c2ccc(C(F)(F)F)cc2F)nc1C
InChIInChI=1S/C13H11F4NO3S2/c1-7-11(6-23(19,20)21-2)22-12(18-7)9-4-3-8(5-10(9)14)13(15,16)17/h3-5H,6H2,1-2H3
InChIKeyUJZIOZRMWBJDSQ-UHFFFAOYSA-N
XLogP3.75
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate?
The IUPAC name of methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate (CID 91024362) is methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate.
What is the SMILES notation for methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate?
The canonical SMILES for methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate is COS(=O)(=O)Cc1sc(-c2ccc(C(F)(F)F)cc2F)nc1C.
What is the InChIKey of methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate?
The InChIKey is UJZIOZRMWBJDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO3S2/c1-7-11(6-23(19,20)21-2)22-12(18-7)9-4-3-8(5-10(9)14)13(15,16)17/h3-5H,6H2,1-2H3.
What are the key properties of methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate?
methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate has a molecular weight of 369.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanesulfonate is sourced from PubChem (CID 91024362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).