3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C21H17ClN2O5S2 — CID 2453346

IUPAC3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIInChI=1S/C21H17ClN2O5S2/c22-14-4-6-15(7-5-14)23-18(25)12-29-16-3-1-2-13(10-16)11-17-20(28)24(21(30)31-17)9-8-19(26)27/h1-7,10-11H,8-9,12H2,(H,23,25)(H,26,27)/b17-11+
InChIKeyBAYIKGKTRILIHC-GZTJUZNOSA-N
MW476.96 g/mol
LogP4.03
Rot. Bonds8

About 3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 2453346) has the molecular formula C21H17ClN2O5S2 and a molecular weight of 476.96 g/mol. Its IUPAC name is 3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID2453346
Molecular FormulaC21H17ClN2O5S2
Molecular Weight476.96 g/mol
Exact Mass476.03
IUPAC Name3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIInChI=1S/C21H17ClN2O5S2/c22-14-4-6-15(7-5-14)23-18(25)12-29-16-3-1-2-13(10-16)11-17-20(28)24(21(30)31-17)9-8-19(26)27/h1-7,10-11H,8-9,12H2,(H,23,25)(H,26,27)/b17-11+
InChIKeyBAYIKGKTRILIHC-GZTJUZNOSA-N
XLogP4.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 2453346) is 3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S.
What is the InChIKey of 3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is BAYIKGKTRILIHC-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H17ClN2O5S2/c22-14-4-6-15(7-5-14)23-18(25)12-29-16-3-1-2-13(10-16)11-17-20(28)24(21(30)31-17)9-8-19(26)27/h1-7,10-11H,8-9,12H2,(H,23,25)(H,26,27)/b17-11+.
What are the key properties of 3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 476.96 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 2453346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).