methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate

C12H10FNO3S — CID 135481534

IUPACmethyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCOC(=O)C1=C(O)CS/C1=N\c1ccc(F)cc1
InChIInChI=1S/C12H10FNO3S/c1-17-12(16)10-9(15)6-18-11(10)14-8-4-2-7(13)3-5-8/h2-5,15H,6H2,1H3/b14-11-
InChIKeyXCOPCRMDYXJTFV-KAMYIIQDSA-N
MW267.28 g/mol
LogP2.59
Rot. Bonds2

About methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate

methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (PubChem CID 135481534) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
PubChem CID135481534
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Namemethyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCOC(=O)C1=C(O)CS/C1=N\c1ccc(F)cc1
InChIInChI=1S/C12H10FNO3S/c1-17-12(16)10-9(15)6-18-11(10)14-8-4-2-7(13)3-5-8/h2-5,15H,6H2,1H3/b14-11-
InChIKeyXCOPCRMDYXJTFV-KAMYIIQDSA-N
XLogP2.59
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.59
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 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (CID 135481534) is methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is COC(=O)C1=C(O)CS/C1=N\c1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The InChIKey is XCOPCRMDYXJTFV-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H10FNO3S/c1-17-12(16)10-9(15)6-18-11(10)14-8-4-2-7(13)3-5-8/h2-5,15H,6H2,1H3/b14-11-.
What are the key properties of methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135481534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).