3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C24H23ClN2O6S2 — CID 126274582

IUPAC3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C24H23ClN2O6S2/c1-3-32-19-10-15(11-20-23(31)27(24(34)35-20)9-8-22(29)30)5-7-18(19)33-13-21(28)26-17-12-16(25)6-4-14(17)2/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,26,28)(H,29,30)/b20-11-
InChIKeySXHYCFHMHPYYFG-JAIQZWGSSA-N
MW535.04 g/mol
LogP4.74
Rot. Bonds10

About 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 126274582) has the molecular formula C24H23ClN2O6S2 and a molecular weight of 535.04 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID126274582
Molecular FormulaC24H23ClN2O6S2
Molecular Weight535.04 g/mol
Exact Mass534.07
IUPAC Name3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C24H23ClN2O6S2/c1-3-32-19-10-15(11-20-23(31)27(24(34)35-20)9-8-22(29)30)5-7-18(19)33-13-21(28)26-17-12-16(25)6-4-14(17)2/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,26,28)(H,29,30)/b20-11-
InChIKeySXHYCFHMHPYYFG-JAIQZWGSSA-N
XLogP4.74
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5Z)-5-[[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126261166
N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126278200
N-(5-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126277979
N-(5-chloro-2-methylphenyl)-2-[4-[(Z)-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126238022
2-[2-ethoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126350736
N-(5-chloro-2-methylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126229611
3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126272169
2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126265880
3-[(5Z)-5-[[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126268130
2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-fluoro-5-methylphenyl)acetamide
CID 18773059
3-[(5E)-5-[[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198508
3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1308490

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 126274582) is 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is SXHYCFHMHPYYFG-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H23ClN2O6S2/c1-3-32-19-10-15(11-20-23(31)27(24(34)35-20)9-8-22(29)30)5-7-18(19)33-13-21(28)26-17-12-16(25)6-4-14(17)2/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,26,28)(H,29,30)/b20-11-.
What are the key properties of 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 535.04 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 126274582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).