[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C23H23N3O6S — CID 16578761

IUPAC[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIInChI=1S/C23H23N3O6S/c1-31-18-7-3-2-6-17(18)8-9-21(28)32-15-20(27)25-11-12-26-22(29)19(33-23(26)30)13-16-5-4-10-24-14-16/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,25,27)/b19-13-
InChIKeyWUTHQCMKDFSVTL-UYRXBGFRSA-N
MW469.52 g/mol
LogP2.42
Rot. Bonds10

About [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 16578761) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID16578761
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIInChI=1S/C23H23N3O6S/c1-31-18-7-3-2-6-17(18)8-9-21(28)32-15-20(27)25-11-12-26-22(29)19(33-23(26)30)13-16-5-4-10-24-14-16/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,25,27)/b19-13-
InChIKeyWUTHQCMKDFSVTL-UYRXBGFRSA-N
XLogP2.42
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 16578313
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
CID 2452713
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 16546874
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-(1H-indol-3-yl)propanamide
CID 6036831
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
CID 94332221
ethyl 2-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoacetate
CID 2402700
2-(2-methoxyphenyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2640881
2-(2,4-dichlorophenoxy)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 16564418
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361
[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 16577653
(E)-N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 25359430
4-(4-chloro-2-methylphenoxy)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 6533320

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 16578761) is [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O.
What is the InChIKey of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is WUTHQCMKDFSVTL-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-31-18-7-3-2-6-17(18)8-9-21(28)32-15-20(27)25-11-12-26-22(29)19(33-23(26)30)13-16-5-4-10-24-14-16/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,25,27)/b19-13-.
What are the key properties of [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 469.52 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 16578761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).