2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide

C22H18N2O5S — CID 2912391

IUPAC2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESC#CCN1C(=O)SC(=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O
InChIInChI=1S/C22H18N2O5S/c1-3-11-24-21(26)19(30-22(24)27)13-15-9-10-17(18(12-15)28-2)29-14-20(25)23-16-7-5-4-6-8-16/h1,4-10,12-13H,11,14H2,2H3,(H,23,25)
InChIKeyIATVRRDDMLAEOI-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.38
Rot. Bonds7

About 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 2912391) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
PubChem CID2912391
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESC#CCN1C(=O)SC(=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O
InChIInChI=1S/C22H18N2O5S/c1-3-11-24-21(26)19(30-22(24)27)13-15-9-10-17(18(12-15)28-2)29-14-20(25)23-16-7-5-4-6-8-16/h1,4-10,12-13H,11,14H2,2H3,(H,23,25)
InChIKeyIATVRRDDMLAEOI-UHFFFAOYSA-N
XLogP3.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.38
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 1329908
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 1209849
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 4002271
2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126280373
2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 1227929
2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 6198791
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126247561
2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126228722
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3481793
2-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126171703
2-[4-[[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 4999986
2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6295298

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 2912391) is 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide is C#CCN1C(=O)SC(=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O.
What is the InChIKey of 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is IATVRRDDMLAEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-3-11-24-21(26)19(30-22(24)27)13-15-9-10-17(18(12-15)28-2)29-14-20(25)23-16-7-5-4-6-8-16/h1,4-10,12-13H,11,14H2,2H3,(H,23,25).
What are the key properties of 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 422.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 2912391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).