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

C24H24N2O6S — CID 16632340

IUPAC6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C24H24N2O6S/c27-21(25-13-6-2-5-12-22(28)29)16-26-23(30)20(33-24(26)31)15-17-8-7-11-19(14-17)32-18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13,16H2,(H,25,27)(H,28,29)/b20-15-
InChIKeyYEDUFRBCVZUGFI-HKWRFOASSA-N
MW468.53 g/mol
LogP4.28
Rot. Bonds11

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

6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid (PubChem CID 16632340) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
PubChem CID16632340
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C24H24N2O6S/c27-21(25-13-6-2-5-12-22(28)29)16-26-23(30)20(33-24(26)31)15-17-8-7-11-19(14-17)32-18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13,16H2,(H,25,27)(H,28,29)/b20-15-
InChIKeyYEDUFRBCVZUGFI-HKWRFOASSA-N
XLogP4.28
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126177326
N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126355201
2-[[2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629345
6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 16632358
2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2170826
N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 16627115
2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 16627113
4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
CID 16630543
(5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6509649
(5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
CID 46907059
2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665751
11-[[2-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]undecanoic acid
CID 4763068

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid (CID 16632340) is 6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of 6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
The InChIKey is YEDUFRBCVZUGFI-HKWRFOASSA-N. The full InChI is InChI=1S/C24H24N2O6S/c27-21(25-13-6-2-5-12-22(28)29)16-26-23(30)20(33-24(26)31)15-17-8-7-11-19(14-17)32-18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13,16H2,(H,25,27)(H,28,29)/b20-15-.
What are the key properties of 6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid?
6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid has a molecular weight of 468.53 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 16632340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).