4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C21H17N2O5S- — CID 2286686

IUPAC4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)[O-])cc3)C2=O)cc1C
InChIInChI=1S/C21H18N2O5S/c1-12-3-8-16(9-13(12)2)22-18(24)11-23-19(25)17(29-21(23)28)10-14-4-6-15(7-5-14)20(26)27/h3-10H,11H2,1-2H3,(H,22,24)(H,26,27)/p-1/b17-10-
InChIKeyNWSVGISNYOCWGI-YVLHZVERSA-M
MW409.44 g/mol
LogP2.34
Rot. Bonds5

About 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2286686) has the molecular formula C21H17N2O5S- and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID2286686
Molecular FormulaC21H17N2O5S-
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)[O-])cc3)C2=O)cc1C
InChIInChI=1S/C21H18N2O5S/c1-12-3-8-16(9-13(12)2)22-18(24)11-23-19(25)17(29-21(23)28)10-14-4-6-15(7-5-14)20(26)27/h3-10H,11H2,1-2H3,(H,22,24)(H,26,27)/p-1/b17-10-
InChIKeyNWSVGISNYOCWGI-YVLHZVERSA-M
XLogP2.34
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.34
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'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1320701
N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126246820
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2912574
2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126076594
2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126364859
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165610
N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2269234
2-[(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 1334832
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 4303533
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 126175781
N-(3,4-dimethylphenyl)-2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4301975
2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126177530

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2286686) is 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)[O-])cc3)C2=O)cc1C.
What is the InChIKey of 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is NWSVGISNYOCWGI-YVLHZVERSA-M. The full InChI is InChI=1S/C21H18N2O5S/c1-12-3-8-16(9-13(12)2)22-18(24)11-23-19(25)17(29-21(23)28)10-14-4-6-15(7-5-14)20(26)27/h3-10H,11H2,1-2H3,(H,22,24)(H,26,27)/p-1/b17-10-.
What are the key properties of 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2286686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).