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

C20H16FNO3S2 — CID 135512072

IUPACmethyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C/c2ccc(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-FNYIDTNGSA-N
MW401.48 g/mol
LogP5.35
Rot. Bonds4

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

methyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135512072) has the molecular formula C20H16FNO3S2 and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135512072
Molecular FormulaC20H16FNO3S2
Molecular Weight401.48 g/mol
Exact Mass401.06
IUPAC Namemethyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C/c2ccc(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-FNYIDTNGSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of methyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate (CID 135512072) is methyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for methyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for methyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C/c2ccc(SC)cc2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of methyl (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is HSJGAQNVFBEUSO-FNYIDTNGSA-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 (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
methyl (5Z)-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 (5Z)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135512072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).