2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid

C22H16N2O5S — CID 16632296

IUPAC2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc23)C1=O
InChIInChI=1S/C22H16N2O5S/c25-19(23-11-20(26)27)12-24-21(28)18(30-22(24)29)10-17-15-7-3-1-5-13(15)9-14-6-2-4-8-16(14)17/h1-10H,11-12H2,(H,23,25)(H,26,27)/b18-10-
InChIKeyOKIBTEVSPOXDDC-ZDLGFXPLSA-N
MW420.45 g/mol
LogP3.23
Rot. Bonds5

About 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid

2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid (PubChem CID 16632296) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
PubChem CID16632296
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc23)C1=O
InChIInChI=1S/C22H16N2O5S/c25-19(23-11-20(26)27)12-24-21(28)18(30-22(24)29)10-17-15-7-3-1-5-13(15)9-14-6-2-4-8-16(14)17/h1-10H,11-12H2,(H,23,25)(H,26,27)/b18-10-
InChIKeyOKIBTEVSPOXDDC-ZDLGFXPLSA-N
XLogP3.23
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 16632358
2-[[2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16632277
2-[[2-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16632286
2-[(5E)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126364149
2-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2844176
3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630498
6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630529
2-[(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)acetamide
CID 126221101
5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione
CID 3322634
methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124643051
2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126371579
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 164623461

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid (CID 16632296) is 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc23)C1=O.
What is the InChIKey of 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
The InChIKey is OKIBTEVSPOXDDC-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H16N2O5S/c25-19(23-11-20(26)27)12-24-21(28)18(30-22(24)29)10-17-15-7-3-1-5-13(15)9-14-6-2-4-8-16(14)17/h1-10H,11-12H2,(H,23,25)(H,26,27)/b18-10-.
What are the key properties of 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid?
2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid has a molecular weight of 420.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 16632296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).