2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C22H20N2O7S — CID 6198791

IUPAC2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H20N2O7S/c1-30-17-11-14(7-8-16(17)31-13-20(26)27)12-18-21(28)24(22(29)32-18)10-9-19(25)23-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,23,25)(H,26,27)/b18-12-
InChIKeyBKRGWPAPVLXMPW-PDGQHHTCSA-N
MW456.48 g/mol
LogP3.22
Rot. Bonds9

About 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 6198791) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID6198791
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Name2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H20N2O7S/c1-30-17-11-14(7-8-16(17)31-13-20(26)27)12-18-21(28)24(22(29)32-18)10-9-19(25)23-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,23,25)(H,26,27)/b18-12-
InChIKeyBKRGWPAPVLXMPW-PDGQHHTCSA-N
XLogP3.22
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2-methoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1322530
2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 2912391
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 1329908
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6182523
3-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 1365669
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-pentyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126214471
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4004984
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 6198791) is 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is BKRGWPAPVLXMPW-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-30-17-11-14(7-8-16(17)31-13-20(26)27)12-18-21(28)24(22(29)32-18)10-9-19(25)23-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,23,25)(H,26,27)/b18-12-.
What are the key properties of 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 456.48 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 6198791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).