N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide

C22H19N5O4S — CID 4265995

IUPACN-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)C1=NN(c2ccccc2)C(=O)CC1
InChIInChI=1S/C22H19N5O4S/c28-19-9-8-17(25-27(19)16-6-2-1-3-7-16)20(29)24-11-12-26-21(30)18(32-22(26)31)13-15-5-4-10-23-14-15/h1-7,10,13-14H,8-9,11-12H2,(H,24,29)
InChIKeyGDLSFGODJDKTJK-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.42
Rot. Bonds6

About N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide

N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide (PubChem CID 4265995) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
PubChem CID4265995
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC NameN-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)C1=NN(c2ccccc2)C(=O)CC1
InChIInChI=1S/C22H19N5O4S/c28-19-9-8-17(25-27(19)16-6-2-1-3-7-16)20(29)24-11-12-26-21(30)18(32-22(26)31)13-15-5-4-10-23-14-15/h1-7,10,13-14H,8-9,11-12H2,(H,24,29)
InChIKeyGDLSFGODJDKTJK-UHFFFAOYSA-N
XLogP2.42
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-5-methylpyrazine-2-carboxamide
CID 2385938
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-phenylpropanamide
CID 2452713
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 2122433
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide
CID 3951573
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2417018
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-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 16546856
ethyl 2-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoacetate
CID 2402700
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide (CID 4265995) is N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide is O=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)C1=NN(c2ccccc2)C(=O)CC1.
What is the InChIKey of N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is GDLSFGODJDKTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c28-19-9-8-17(25-27(19)16-6-2-1-3-7-16)20(29)24-11-12-26-21(30)18(32-22(26)31)13-15-5-4-10-23-14-15/h1-7,10,13-14H,8-9,11-12H2,(H,24,29).
What are the key properties of N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 4265995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).