methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate

C20H16FNO3S2 — CID 135416569

IUPACmethyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(SC)cc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C20H16FNO3S2/c1-25-20(24)17-18(23)16(11-12-3-9-15(26-2)10-4-12)27-19(17)22-14-7-5-13(21)6-8-14/h3-11,23H,1-2H3/b16-11?,22-19-
InChIKeyHSJGAQNVFBEUSO-CMXVFSGJSA-N
MW401.48 g/mol
LogP5.35
Rot. Bonds4

About methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate

methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135416569) has the molecular formula C20H16FNO3S2 and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135416569
Molecular FormulaC20H16FNO3S2
Molecular Weight401.48 g/mol
Exact Mass401.06
IUPAC Namemethyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(SC)cc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C20H16FNO3S2/c1-25-20(24)17-18(23)16(11-12-3-9-15(26-2)10-4-12)27-19(17)22-14-7-5-13(21)6-8-14/h3-11,23H,1-2H3/b16-11?,22-19-
InChIKeyHSJGAQNVFBEUSO-CMXVFSGJSA-N
XLogP5.35
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(3-fluoro-4-methyl-anilino)-4-oxo-thiophene-3-carboxylate
CID 136219355
Methyl 4-oxo-2-(4-toluidino)-4,5-dihydro-3-thiophenecarboxylate
CID 135401483
Ethyl 2-anilino-4-oxo-5-[4-(trifluoromethyl)benzylidene]-4,5-dihydro-3-thiophenecarboxylate
CID 135429800
Methyl 4-oxo-2-{[3-(trifluoromethyl)phenyl]amino}-4,5-dihydrothiophene-3-carboxylate
CID 135435548
ethyl (5Z)-5-(cyclohexylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 168275631
ethyl (5Z)-5-[(3-cyano-4-fluorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 168293891
Methyl 2-[(4-fluorophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135481534
Ethyl 2-anilino-5-benzylidene-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135411469
ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[2-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate
CID 168270361
Ethyl 5-cyclohexylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 168275024
ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate
CID 139037792
ethyl (5Z)-5-benzylidene-2-[(4-fluorophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135438955

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate (CID 135416569) is methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc(SC)cc2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is HSJGAQNVFBEUSO-CMXVFSGJSA-N. The full InChI is InChI=1S/C20H16FNO3S2/c1-25-20(24)17-18(23)16(11-12-3-9-15(26-2)10-4-12)27-19(17)22-14-7-5-13(21)6-8-14/h3-11,23H,1-2H3/b16-11?,22-19-.
What are the key properties of methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135416569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).