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

C14H14N2O4S — CID 177403503

IUPACmethyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=O)N(N(C)C)C2=O)cc1
InChIInChI=1S/C14H14N2O4S/c1-15(2)16-12(17)11(21-14(16)19)8-9-4-6-10(7-5-9)13(18)20-3/h4-8H,1-3H3/b11-8+
InChIKeyGDWJRRVAFRJCRE-DHZHZOJOSA-N
MW306.34 g/mol
LogP1.99
Rot. Bonds3

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

methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 177403503) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID177403503
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namemethyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=O)N(N(C)C)C2=O)cc1
InChIInChI=1S/C14H14N2O4S/c1-15(2)16-12(17)11(21-14(16)19)8-9-4-6-10(7-5-9)13(18)20-3/h4-8H,1-3H3/b11-8+
InChIKeyGDWJRRVAFRJCRE-DHZHZOJOSA-N
XLogP1.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1229000
3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4914532
methyl 4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1229001
methyl 4-[(Z)-[3-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126217457
methyl 4-[(Z)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1311597
methyl 4-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1334641
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 6076200
methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18774362
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286
methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2884630
methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126176643

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 177403503) is methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=O)N(N(C)C)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is GDWJRRVAFRJCRE-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-15(2)16-12(17)11(21-14(16)19)8-9-4-6-10(7-5-9)13(18)20-3/h4-8H,1-3H3/b11-8+.
What are the key properties of methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 306.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[3-(dimethylamino)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 177403503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).