2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

C15H11ClF3NO3S — CID 3000932

IUPAC2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C15H11ClF3NO3S/c1-8-10(4-5-22-8)13(24)20-9-2-3-12(16)11(6-9)14(21)23-7-15(17,18)19/h2-6H,7H2,1H3,(H,20,24)
InChIKeyUQOGDBKXGXIKAS-UHFFFAOYSA-N
MW377.77 g/mol
LogP4.75
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (PubChem CID 3000932) has the molecular formula C15H11ClF3NO3S and a molecular weight of 377.77 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
PubChem CID3000932
Molecular FormulaC15H11ClF3NO3S
Molecular Weight377.77 g/mol
Exact Mass377.01
IUPAC Name2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C15H11ClF3NO3S/c1-8-10(4-5-22-8)13(24)20-9-2-3-12(16)11(6-9)14(21)23-7-15(17,18)19/h2-6H,7H2,1H3,(H,20,24)
InChIKeyUQOGDBKXGXIKAS-UHFFFAOYSA-N
XLogP4.75
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (CID 3000932) is 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The InChIKey is UQOGDBKXGXIKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3S/c1-8-10(4-5-22-8)13(24)20-9-2-3-12(16)11(6-9)14(21)23-7-15(17,18)19/h2-6H,7H2,1H3,(H,20,24).
What are the key properties of 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate has a molecular weight of 377.77 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).