2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

C18H21NO5S2 — CID 3537649

IUPAC2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)C(=Cc2ccc(OCC)c(OC)c2)SC1=S
InChIInChI=1S/C18H21NO5S2/c1-4-6-12(17(21)22)19-16(20)15(26-18(19)25)10-11-7-8-13(24-5-2)14(9-11)23-3/h7-10,12H,4-6H2,1-3H3,(H,21,22)
InChIKeyIARHMPSMLVQMIE-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.55
Rot. Bonds8

About 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 3537649) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
PubChem CID3537649
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)C(=Cc2ccc(OCC)c(OC)c2)SC1=S
InChIInChI=1S/C18H21NO5S2/c1-4-6-12(17(21)22)19-16(20)15(26-18(19)25)10-11-7-8-13(24-5-2)14(9-11)23-3/h7-10,12H,4-6H2,1-3H3,(H,21,22)
InChIKeyIARHMPSMLVQMIE-UHFFFAOYSA-N
XLogP3.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.55
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

2-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6206479
(2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
CID 7656407
2-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789909
2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762014
propyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198222
2-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 4762066
2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789887
2-[5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4763189
(2S)-2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 7656712
5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158946516
(2R)-2-[(5E)-5-[[3-methoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 98160155
(2R)-2-[(5E)-5-[[3-methoxy-4-[(2R)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 98160179

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The IUPAC name of 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 3537649) is 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.
What is the SMILES notation for 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The canonical SMILES for 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)C(=Cc2ccc(OCC)c(OC)c2)SC1=S.
What is the InChIKey of 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The InChIKey is IARHMPSMLVQMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-4-6-12(17(21)22)19-16(20)15(26-18(19)25)10-11-7-8-13(24-5-2)14(9-11)23-3/h7-10,12H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 3537649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).