[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate

C14H11F3N2O3S — CID 71976385

IUPAC[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate
SMILESCc1csc(C(OC(=O)c2ccc(C(N)=O)cc2)C(F)(F)F)n1
InChIInChI=1S/C14H11F3N2O3S/c1-7-6-23-12(19-7)10(14(15,16)17)22-13(21)9-4-2-8(3-5-9)11(18)20/h2-6,10H,1H3,(H2,18,20)
InChIKeyADRQHNKZXWTQSB-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.01
Rot. Bonds4

About [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate

[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate (PubChem CID 71976385) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate
PubChem CID71976385
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate
SMILESCc1csc(C(OC(=O)c2ccc(C(N)=O)cc2)C(F)(F)F)n1
InChIInChI=1S/C14H11F3N2O3S/c1-7-6-23-12(19-7)10(14(15,16)17)22-13(21)9-4-2-8(3-5-9)11(18)20/h2-6,10H,1H3,(H2,18,20)
InChIKeyADRQHNKZXWTQSB-UHFFFAOYSA-N
XLogP3.01
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate?
The IUPAC name of [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate (CID 71976385) is [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate.
What is the SMILES notation for [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate?
The canonical SMILES for [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate is Cc1csc(C(OC(=O)c2ccc(C(N)=O)cc2)C(F)(F)F)n1.
What is the InChIKey of [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate?
The InChIKey is ADRQHNKZXWTQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c1-7-6-23-12(19-7)10(14(15,16)17)22-13(21)9-4-2-8(3-5-9)11(18)20/h2-6,10H,1H3,(H2,18,20).
What are the key properties of [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate?
[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate has a molecular weight of 344.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 4-carbamoylbenzoate is sourced from PubChem (CID 71976385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).