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

C19H15NO5S — CID 126317038

IUPAC[4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(C)C3=O)cc2)cc1
InChIInChI=1S/C19H15NO5S/c1-20-17(21)16(26-19(20)23)11-12-3-7-15(8-4-12)25-18(22)13-5-9-14(24-2)10-6-13/h3-11H,1-2H3/b16-11+
InChIKeyXDJBUOOFLACRTO-LFIBNONCSA-N
MW369.40 g/mol
LogP3.58
Rot. Bonds4

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

[4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 126317038) has the molecular formula C19H15NO5S and a molecular weight of 369.40 g/mol. Its IUPAC name is [4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
PubChem CID126317038
Molecular FormulaC19H15NO5S
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name[4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(C)C3=O)cc2)cc1
InChIInChI=1S/C19H15NO5S/c1-20-17(21)16(26-19(20)23)11-12-3-7-15(8-4-12)25-18(22)13-5-9-14(24-2)10-6-13/h3-11H,1-2H3/b16-11+
InChIKeyXDJBUOOFLACRTO-LFIBNONCSA-N
XLogP3.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 126355466
[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126214834
[4-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126349490
4-[(Z)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18837409
(5Z)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837372
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 122711493
[4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126282276
[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126212294
3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 171132370
(5Z)-5-[(4-ethylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 122417867
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate
CID 137044423

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate (CID 126317038) is [4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(C)C3=O)cc2)cc1.
What is the InChIKey of [4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is XDJBUOOFLACRTO-LFIBNONCSA-N. The full InChI is InChI=1S/C19H15NO5S/c1-20-17(21)16(26-19(20)23)11-12-3-7-15(8-4-12)25-18(22)13-5-9-14(24-2)10-6-13/h3-11H,1-2H3/b16-11+.
What are the key properties of [4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
[4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 369.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126317038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).