methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

C18H15FN2O3S — CID 130385836

IUPACmethyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(N2C(=O)CS/C2=N\c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H15FN2O3S/c1-11-9-12(17(23)24-2)3-8-15(11)21-16(22)10-25-18(21)20-14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3/b20-18-
InChIKeyGPVGNRQAYMVVGY-ZZEZOPTASA-N
MW358.39 g/mol
LogP3.69
Rot. Bonds3

About methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (PubChem CID 130385836) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
PubChem CID130385836
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Namemethyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(N2C(=O)CS/C2=N\c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H15FN2O3S/c1-11-9-12(17(23)24-2)3-8-15(11)21-16(22)10-25-18(21)20-14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3/b20-18-
InChIKeyGPVGNRQAYMVVGY-ZZEZOPTASA-N
XLogP3.69
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 130385976
methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
CID 3151894
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3139953
methyl 4-[[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4089654
4-[(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 166643267
methyl 4-[2-(4-methoxycarbonylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130386094
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
CID 170307924
CID 170307924
propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385743
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
methyl 3-fluoro-4-(2-oxoimidazolidin-1-yl)benzoate
CID 59456871
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (CID 130385836) is methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is COC(=O)c1ccc(N2C(=O)CS/C2=N\c2ccc(F)cc2)c(C)c1.
What is the InChIKey of methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The InChIKey is GPVGNRQAYMVVGY-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-11-9-12(17(23)24-2)3-8-15(11)21-16(22)10-25-18(21)20-14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3/b20-18-.
What are the key properties of methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate has a molecular weight of 358.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is sourced from PubChem (CID 130385836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).