N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide

C20H19N3O3S — CID 2452713

IUPACN-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O
InChIInChI=1S/C20H19N3O3S/c24-18(9-8-15-5-2-1-3-6-15)22-11-12-23-19(25)17(27-20(23)26)13-16-7-4-10-21-14-16/h1-7,10,13-14H,8-9,11-12H2,(H,22,24)/b17-13+
InChIKeyGVKPEYPVXGBTBM-GHRIWEEISA-N
MW381.46 g/mol
LogP2.87
Rot. Bonds7

About N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide

N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide (PubChem CID 2452713) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
PubChem CID2452713
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O
InChIInChI=1S/C20H19N3O3S/c24-18(9-8-15-5-2-1-3-6-15)22-11-12-23-19(25)17(27-20(23)26)13-16-7-4-10-21-14-16/h1-7,10,13-14H,8-9,11-12H2,(H,22,24)/b17-13+
InChIKeyGVKPEYPVXGBTBM-GHRIWEEISA-N
XLogP2.87
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
CID 94332221
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-(1H-indol-3-yl)propanamide
CID 6036831
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)propanamide
CID 41498551
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 16546874
[2-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 16578761
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2417018
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2413394
1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 71904661
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanamide
CID 4824143

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide (CID 2452713) is N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O.
What is the InChIKey of N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
The InChIKey is GVKPEYPVXGBTBM-GHRIWEEISA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-18(9-8-15-5-2-1-3-6-15)22-11-12-23-19(25)17(27-20(23)26)13-16-7-4-10-21-14-16/h1-7,10,13-14H,8-9,11-12H2,(H,22,24)/b17-13+.
What are the key properties of N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide has a molecular weight of 381.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 2452713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).