4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C19H23NO5S2 — CID 78652979

IUPAC4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCOc1cc(C=C2SC(=S)N(CCCC(=O)O)C2=O)ccc1OCC(C)C
InChIInChI=1S/C19H23NO5S2/c1-12(2)11-25-14-7-6-13(9-15(14)24-3)10-16-18(23)20(19(26)27-16)8-4-5-17(21)22/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,21,22)
InChIKeyWVKGEOLZNSMLTE-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.80
Rot. Bonds9

About 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 78652979) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID78652979
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Name4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCOc1cc(C=C2SC(=S)N(CCCC(=O)O)C2=O)ccc1OCC(C)C
InChIInChI=1S/C19H23NO5S2/c1-12(2)11-25-14-7-6-13(9-15(14)24-3)10-16-18(23)20(19(26)27-16)8-4-5-17(21)22/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,21,22)
InChIKeyWVKGEOLZNSMLTE-UHFFFAOYSA-N
XLogP3.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
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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Related Compounds

4-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199014
4-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199011
4-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2688909
4-[(5Z)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199016
2-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630564
4-[5-[(4-methoxy-3-sulfophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654627
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide
CID 4758369
4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199034
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 2178520
N-cyclopentyl-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2912369

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 78652979) is 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is COc1cc(C=C2SC(=S)N(CCCC(=O)O)C2=O)ccc1OCC(C)C.
What is the InChIKey of 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is WVKGEOLZNSMLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-12(2)11-25-14-7-6-13(9-15(14)24-3)10-16-18(23)20(19(26)27-16)8-4-5-17(21)22/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,21,22).
What are the key properties of 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 409.53 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 78652979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).