methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate

C19H15FN2O4S — CID 3560181

IUPACmethyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H15FN2O4S/c1-26-18(24)14-4-2-3-5-15(14)21-11-22-17(23)16(27-19(22)25)10-12-6-8-13(20)9-7-12/h2-10,21H,11H2,1H3
InChIKeyKFYDVMBRCAETEY-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.72
Rot. Bonds5

About methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate

methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate (PubChem CID 3560181) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
PubChem CID3560181
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Namemethyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H15FN2O4S/c1-26-18(24)14-4-2-3-5-15(14)21-11-22-17(23)16(27-19(22)25)10-12-6-8-13(20)9-7-12/h2-10,21H,11H2,1H3
InChIKeyKFYDVMBRCAETEY-UHFFFAOYSA-N
XLogP3.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 132807326
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
3-[(2-methoxyanilino)methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2849313
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
(5E)-3-[(2-iodoanilino)methyl]-5-[(4-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6115247
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6064713
methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 6076200
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide
CID 46924342
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(5-fluoro-2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2262989
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5373320
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 600857

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?
The IUPAC name of methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate (CID 3560181) is methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate is COC(=O)c1ccccc1NCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O.
What is the InChIKey of methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?
The InChIKey is KFYDVMBRCAETEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S/c1-26-18(24)14-4-2-3-5-15(14)21-11-22-17(23)16(27-19(22)25)10-12-6-8-13(20)9-7-12/h2-10,21H,11H2,1H3.
What are the key properties of methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?
methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate has a molecular weight of 386.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate is sourced from PubChem (CID 3560181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).