6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid

C26H24N2O5S — CID 16632358

IUPAC6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc23)C1=O
InChIInChI=1S/C26H24N2O5S/c29-23(27-13-7-1-2-12-24(30)31)16-28-25(32)22(34-26(28)33)15-21-19-10-5-3-8-17(19)14-18-9-4-6-11-20(18)21/h3-6,8-11,14-15H,1-2,7,12-13,16H2,(H,27,29)(H,30,31)/b22-15-
InChIKeyOVKOGBRQQIYIQW-JCMHNJIXSA-N
MW476.55 g/mol
LogP4.79
Rot. Bonds9

About 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid

6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid (PubChem CID 16632358) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
PubChem CID16632358
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc23)C1=O
InChIInChI=1S/C26H24N2O5S/c29-23(27-13-7-1-2-12-24(30)31)16-28-25(32)22(34-26(28)33)15-21-19-10-5-3-8-17(19)14-18-9-4-6-11-20(18)21/h3-6,8-11,14-15H,1-2,7,12-13,16H2,(H,27,29)(H,30,31)/b22-15-
InChIKeyOVKOGBRQQIYIQW-JCMHNJIXSA-N
XLogP4.79
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630529
2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16632296
3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630498
6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 16632340
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
2-[(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)acetamide
CID 126221101
11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
CID 4763068
6-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 4763067
3-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16632301
6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630517
2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126371579

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid (CID 16632358) is 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc23)C1=O.
What is the InChIKey of 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
The InChIKey is OVKOGBRQQIYIQW-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H24N2O5S/c29-23(27-13-7-1-2-12-24(30)31)16-28-25(32)22(34-26(28)33)15-21-19-10-5-3-8-17(19)14-18-9-4-6-11-20(18)21/h3-6,8-11,14-15H,1-2,7,12-13,16H2,(H,27,29)(H,30,31)/b22-15-.
What are the key properties of 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid has a molecular weight of 476.55 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 16632358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).