[2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate

C20H14F3NO5S — CID 58477879

IUPAC[2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OC(=O)C(F)(F)F
InChIInChI=1S/C20H14F3NO5S/c1-27-14-8-12(9-15(28-2)17(14)29-19(26)20(21,22)23)16(25)13-10-30-18(24-13)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyPHXAIBQTRIRDKQ-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.53
Rot. Bonds6

About [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate

[2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 58477879) has the molecular formula C20H14F3NO5S and a molecular weight of 437.40 g/mol. Its IUPAC name is [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID58477879
Molecular FormulaC20H14F3NO5S
Molecular Weight437.40 g/mol
Exact Mass437.05
IUPAC Name[2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OC(=O)C(F)(F)F
InChIInChI=1S/C20H14F3NO5S/c1-27-14-8-12(9-15(28-2)17(14)29-19(26)20(21,22)23)16(25)13-10-30-18(24-13)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyPHXAIBQTRIRDKQ-UHFFFAOYSA-N
XLogP4.53
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate (CID 58477879) is [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate is COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OC(=O)C(F)(F)F.
What is the InChIKey of [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is PHXAIBQTRIRDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO5S/c1-27-14-8-12(9-15(28-2)17(14)29-19(26)20(21,22)23)16(25)13-10-30-18(24-13)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate?
[2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 437.40 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 58477879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).