2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

C20H16N2O5S2 — CID 71966807

IUPAC2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C20H16N2O5S2/c1-27-13-8-6-12(7-9-13)10-16-18(24)22(20(28)29-16)11-17(23)21-15-5-3-2-4-14(15)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)
InChIKeyLVASLOJBVZDWRX-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.23
Rot. Bonds6

About 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 71966807) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID71966807
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C20H16N2O5S2/c1-27-13-8-6-12(7-9-13)10-16-18(24)22(20(28)29-16)11-17(23)21-15-5-3-2-4-14(15)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)
InChIKeyLVASLOJBVZDWRX-UHFFFAOYSA-N
XLogP3.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.23
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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Related Compounds

2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1367312
5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 6226939
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1380198
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)acetamide
CID 4110178
2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 6222066
2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425088
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 6201661
N-(2-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 18808469
2-[4-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]acetic acid
CID 27425690
2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 4758961
2-[(5E)-5-[[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774182

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 71966807) is 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is COc1ccc(C=C2SC(=S)N(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is LVASLOJBVZDWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-27-13-8-6-12(7-9-13)10-16-18(24)22(20(28)29-16)11-17(23)21-15-5-3-2-4-14(15)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 71966807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).