methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C18H12ClFN2O3S — CID 135523067

IUPACmethyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2S/C(=N\c3ccc(F)c(Cl)c3)NC2=O)cc1
InChIInChI=1S/C18H12ClFN2O3S/c1-25-17(24)11-4-2-10(3-5-11)8-15-16(23)22-18(26-15)21-12-6-7-14(20)13(19)9-12/h2-9H,1H3,(H,21,22,23)
InChIKeyAEMSYYROBXRASL-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.16
Rot. Bonds3

About methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 135523067) has the molecular formula C18H12ClFN2O3S and a molecular weight of 390.82 g/mol. Its IUPAC name is methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID135523067
Molecular FormulaC18H12ClFN2O3S
Molecular Weight390.82 g/mol
Exact Mass390.02
IUPAC Namemethyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2S/C(=N\c3ccc(F)c(Cl)c3)NC2=O)cc1
InChIInChI=1S/C18H12ClFN2O3S/c1-25-17(24)11-4-2-10(3-5-11)8-15-16(23)22-18(26-15)21-12-6-7-14(20)13(19)9-12/h2-9H,1H3,(H,21,22,23)
InChIKeyAEMSYYROBXRASL-UHFFFAOYSA-N
XLogP4.16
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 137064708
methyl 4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135404434
4-[(Z)-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766166
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
methyl 4-[(Z)-[2-[4-chloro-2-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135844592
methyl 4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135426200
methyl 4-[[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642729
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948458
methyl 4-[(Z)-[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135844591
methyl 4-[[2-[2-chloro-5-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135523065

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 135523067) is methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2S/C(=N\c3ccc(F)c(Cl)c3)NC2=O)cc1.
What is the InChIKey of methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is AEMSYYROBXRASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O3S/c1-25-17(24)11-4-2-10(3-5-11)8-15-16(23)22-18(26-15)21-12-6-7-14(20)13(19)9-12/h2-9H,1H3,(H,21,22,23).
What are the key properties of methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 390.82 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 135523067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).