methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate

C13H10F3NO3S — CID 135435548

IUPACmethyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate
SMILESCOC(=O)C1=C(O)CS/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO3S/c1-20-12(19)10-9(18)6-21-11(10)17-8-4-2-3-7(5-8)13(14,15)16/h2-5,18H,6H2,1H3/b17-11-
InChIKeyDBSAGBWGKCARMV-BOPFTXTBSA-N
MW317.29 g/mol
LogP3.47
Rot. Bonds2

About methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate

methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate (PubChem CID 135435548) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate
PubChem CID135435548
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Namemethyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate
SMILESCOC(=O)C1=C(O)CS/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO3S/c1-20-12(19)10-9(18)6-21-11(10)17-8-4-2-3-7(5-8)13(14,15)16/h2-5,18H,6H2,1H3/b17-11-
InChIKeyDBSAGBWGKCARMV-BOPFTXTBSA-N
XLogP3.47
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate (CID 135435548) is methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate is COC(=O)C1=C(O)CS/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate?
The InChIKey is DBSAGBWGKCARMV-BOPFTXTBSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-20-12(19)10-9(18)6-21-11(10)17-8-4-2-3-7(5-8)13(14,15)16/h2-5,18H,6H2,1H3/b17-11-.
What are the key properties of methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate?
methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-[3-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135435548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).