methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C19H14BrNO4S — CID 18774362

IUPACmethyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C19H14BrNO4S/c1-25-18(23)13-8-6-12(7-9-13)10-16-17(22)21(19(24)26-16)11-14-4-2-3-5-15(14)20/h2-10H,11H2,1H3/b16-10+
InChIKeyNEIMTPOBQRKNQF-MHWRWJLKSA-N
MW432.30 g/mol
LogP4.47
Rot. Bonds4

About methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 18774362) has the molecular formula C19H14BrNO4S and a molecular weight of 432.30 g/mol. Its IUPAC name is methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID18774362
Molecular FormulaC19H14BrNO4S
Molecular Weight432.30 g/mol
Exact Mass430.98
IUPAC Namemethyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C19H14BrNO4S/c1-25-18(23)13-8-6-12(7-9-13)10-16-17(22)21(19(24)26-16)11-14-4-2-3-5-15(14)20/h2-10H,11H2,1H3/b16-10+
InChIKeyNEIMTPOBQRKNQF-MHWRWJLKSA-N
XLogP4.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

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Related Compounds

[4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 18774450
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(2-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667438
methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124664489
3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4914532
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286
methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334
(5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667480
methyl 4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4184428
methyl 4-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1334641
methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 6076200
(5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667329
methyl 4-[(Z)-[3-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126217457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 18774362) is methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is NEIMTPOBQRKNQF-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H14BrNO4S/c1-25-18(23)13-8-6-12(7-9-13)10-16-17(22)21(19(24)26-16)11-14-4-2-3-5-15(14)20/h2-10H,11H2,1H3/b16-10+.
What are the key properties of methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 432.30 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 18774362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).