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

C22H18Cl2N2O6S2 — CID 126272169

IUPAC3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H18Cl2N2O6S2/c1-31-17-6-12(7-18-21(30)26(22(33)34-18)5-4-20(28)29)2-3-16(17)32-11-19(27)25-15-9-13(23)8-14(24)10-15/h2-3,6-10H,4-5,11H2,1H3,(H,25,27)(H,28,29)/b18-7-
InChIKeyXJYMQXUUFAXLPI-WSVATBPTSA-N
MW541.43 g/mol
LogP4.70
Rot. Bonds9

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

3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 126272169) has the molecular formula C22H18Cl2N2O6S2 and a molecular weight of 541.43 g/mol. Its IUPAC name is 3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID126272169
Molecular FormulaC22H18Cl2N2O6S2
Molecular Weight541.43 g/mol
Exact Mass540.00
IUPAC Name3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H18Cl2N2O6S2/c1-31-17-6-12(7-18-21(30)26(22(33)34-18)5-4-20(28)29)2-3-16(17)32-11-19(27)25-15-9-13(23)8-14(24)10-15/h2-3,6-10H,4-5,11H2,1H3,(H,25,27)(H,28,29)/b18-7-
InChIKeyXJYMQXUUFAXLPI-WSVATBPTSA-N
XLogP4.70
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 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) is 3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is XJYMQXUUFAXLPI-WSVATBPTSA-N. The full InChI is InChI=1S/C22H18Cl2N2O6S2/c1-31-17-6-12(7-18-21(30)26(22(33)34-18)5-4-20(28)29)2-3-16(17)32-11-19(27)25-15-9-13(23)8-14(24)10-15/h2-3,6-10H,4-5,11H2,1H3,(H,25,27)(H,28,29)/b18-7-.
What are the key properties of 3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 541.43 g/mol, XLogP of 4.70, 9 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-(3,5-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 126272169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).