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

C19H15BrN2O4S — CID 171981264

IUPACmethyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCN2C(=O)S/C(=C\c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C19H15BrN2O4S/c1-26-18(24)13-5-7-15(8-6-13)21-11-22-17(23)16(27-19(22)25)10-12-3-2-4-14(20)9-12/h2-10,21H,11H2,1H3/b16-10-
InChIKeyNAFCUIFYQYTYFF-YBEGLDIGSA-N
MW447.31 g/mol
LogP4.34
Rot. Bonds5

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

methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate (PubChem CID 171981264) has the molecular formula C19H15BrN2O4S and a molecular weight of 447.31 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
PubChem CID171981264
Molecular FormulaC19H15BrN2O4S
Molecular Weight447.31 g/mol
Exact Mass445.99
IUPAC Namemethyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCN2C(=O)S/C(=C\c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C19H15BrN2O4S/c1-26-18(24)13-5-7-15(8-6-13)21-11-22-17(23)16(27-19(22)25)10-12-3-2-4-14(20)9-12/h2-10,21H,11H2,1H3/b16-10-
InChIKeyNAFCUIFYQYTYFF-YBEGLDIGSA-N
XLogP4.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.34
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'}

Analyze methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate with MolForge

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Related Compounds

methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 6076200
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2255129
(5E)-3-[(3-bromoanilino)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132805383
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 10364809
methyl 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1323739
methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 132807326
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206258
methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18774362
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126209589
(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6161078

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?
The IUPAC name of methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate (CID 171981264) is methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate.
What is the SMILES notation for methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?
The canonical SMILES for methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate is COC(=O)c1ccc(NCN2C(=O)S/C(=C\c3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?
The InChIKey is NAFCUIFYQYTYFF-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15BrN2O4S/c1-26-18(24)13-5-7-15(8-6-13)21-11-22-17(23)16(27-19(22)25)10-12-3-2-4-14(20)9-12/h2-10,21H,11H2,1H3/b16-10-.
What are the key properties of methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?
methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate has a molecular weight of 447.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate is sourced from PubChem (CID 171981264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).