2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C22H21NO6S2 — CID 5344108

IUPAC2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H21NO6S2/c1-27-16-10-14(11-17(28-2)19(16)29-3)12-18-20(24)23(22(30)31-18)15(21(25)26)9-13-7-5-4-6-8-13/h4-8,10-12,15H,9H2,1-3H3,(H,25,26)/b18-12-
InChIKeyJQXGOHPBBOMBJR-PDGQHHTCSA-N
MW459.55 g/mol
LogP3.61
Rot. Bonds8

About 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 5344108) has the molecular formula C22H21NO6S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID5344108
Molecular FormulaC22H21NO6S2
Molecular Weight459.55 g/mol
Exact Mass459.08
IUPAC Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H21NO6S2/c1-27-16-10-14(11-17(28-2)19(16)29-3)12-18-20(24)23(22(30)31-18)15(21(25)26)9-13-7-5-4-6-8-13/h4-8,10-12,15H,9H2,1-3H3,(H,25,26)/b18-12-
InChIKeyJQXGOHPBBOMBJR-PDGQHHTCSA-N
XLogP3.61
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 5344108) is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is COc1cc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)cc(OC)c1OC.
What is the InChIKey of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is JQXGOHPBBOMBJR-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H21NO6S2/c1-27-16-10-14(11-17(28-2)19(16)29-3)12-18-20(24)23(22(30)31-18)15(21(25)26)9-13-7-5-4-6-8-13/h4-8,10-12,15H,9H2,1-3H3,(H,25,26)/b18-12-.
What are the key properties of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 459.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 5344108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).