2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

C21H18NO5S2- — CID 3686557

IUPAC2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
SMILESCCOc1cc(C=C2SC(=S)N(C(Cc3ccccc3)C(=O)[O-])C2=O)ccc1O
InChIInChI=1S/C21H19NO5S2/c1-2-27-17-11-14(8-9-16(17)23)12-18-19(24)22(21(28)29-18)15(20(25)26)10-13-6-4-3-5-7-13/h3-9,11-12,15,23H,2,10H2,1H3,(H,25,26)/p-1
InChIKeyGZPNIXHBGWTNEU-UHFFFAOYSA-M
MW428.51 g/mol
LogP2.35
Rot. Bonds7

About 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (PubChem CID 3686557) has the molecular formula C21H18NO5S2- and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
PubChem CID3686557
Molecular FormulaC21H18NO5S2-
Molecular Weight428.51 g/mol
Exact Mass428.06
IUPAC Name2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
SMILESCCOc1cc(C=C2SC(=S)N(C(Cc3ccccc3)C(=O)[O-])C2=O)ccc1O
InChIInChI=1S/C21H19NO5S2/c1-2-27-17-11-14(8-9-16(17)23)12-18-19(24)22(21(28)29-18)15(20(25)26)10-13-6-4-3-5-7-13/h3-9,11-12,15,23H,2,10H2,1H3,(H,25,26)/p-1
InChIKeyGZPNIXHBGWTNEU-UHFFFAOYSA-M
XLogP2.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401530
N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 1202414
2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6206419
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637
(2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7656134
2-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 4762066
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5340837
(2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 9153286
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
(2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206485
2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 3537649
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
The IUPAC name of 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (CID 3686557) is 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.
What is the SMILES notation for 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
The canonical SMILES for 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is CCOc1cc(C=C2SC(=S)N(C(Cc3ccccc3)C(=O)[O-])C2=O)ccc1O.
What is the InChIKey of 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
The InChIKey is GZPNIXHBGWTNEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19NO5S2/c1-2-27-17-11-14(8-9-16(17)23)12-18-19(24)22(21(28)29-18)15(20(25)26)10-13-6-4-3-5-7-13/h3-9,11-12,15,23H,2,10H2,1H3,(H,25,26)/p-1.
What are the key properties of 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate has a molecular weight of 428.51 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 3686557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).