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

C19H17N3O3S2 — CID 94332221

IUPACN-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O
InChIInChI=1S/C19H17N3O3S2/c23-17(13-26-15-6-2-1-3-7-15)21-9-10-22-18(24)16(27-19(22)25)11-14-5-4-8-20-12-14/h1-8,11-12H,9-10,13H2,(H,21,23)/b16-11+
InChIKeyTXXGYUBMBONVJD-LFIBNONCSA-N
MW399.50 g/mol
LogP3.03
Rot. Bonds7

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

N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide (PubChem CID 94332221) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
PubChem CID94332221
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC NameN-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O
InChIInChI=1S/C19H17N3O3S2/c23-17(13-26-15-6-2-1-3-7-15)21-9-10-22-18(24)16(27-19(22)25)11-14-5-4-8-20-12-14/h1-8,11-12H,9-10,13H2,(H,21,23)/b16-11+
InChIKeyTXXGYUBMBONVJD-LFIBNONCSA-N
XLogP3.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-phenylpropanamide
CID 2452713
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
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-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 71954438
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
CID 3895936
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
ethyl 2-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoacetate
CID 2402700
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-(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]-6-oxo-1H-pyridazine-3-carboxamide
CID 2122433

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]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide (CID 94332221) is N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)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]-2-phenylsulfanylacetamide?
The InChIKey is TXXGYUBMBONVJD-LFIBNONCSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c23-17(13-26-15-6-2-1-3-7-15)21-9-10-22-18(24)16(27-19(22)25)11-14-5-4-8-20-12-14/h1-8,11-12H,9-10,13H2,(H,21,23)/b16-11+.
What are the key properties of N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide has a molecular weight of 399.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-phenylsulfanylacetamide is sourced from PubChem (CID 94332221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).