2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide

C24H22N4O5S — CID 2409706

IUPAC2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)cc2C1=O
InChIInChI=1S/C24H22N4O5S/c1-2-3-10-27-21(30)17-7-6-16(13-18(17)22(27)31)20(29)26-9-11-28-23(32)19(34-24(28)33)12-15-5-4-8-25-14-15/h4-8,12-14H,2-3,9-11H2,1H3,(H,26,29)/b19-12-
InChIKeyBJGACFRFPDMHLU-UNOMPAQXSA-N
MW478.53 g/mol
LogP2.94
Rot. Bonds8

About 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2409706) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID2409706
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)cc2C1=O
InChIInChI=1S/C24H22N4O5S/c1-2-3-10-27-21(30)17-7-6-16(13-18(17)22(27)31)20(29)26-9-11-28-23(32)19(34-24(28)33)12-15-5-4-8-25-14-15/h4-8,12-14H,2-3,9-11H2,1H3,(H,26,29)/b19-12-
InChIKeyBJGACFRFPDMHLU-UNOMPAQXSA-N
XLogP2.94
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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
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]-4-oxo-3-propylphthalazine-1-carboxamide
CID 16546856
N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2122582
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 16546874
N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 55630381
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 2122433
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
CID 7006718
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2409389
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
(5Z)-3-ethyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838800

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 2409706) is 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)cc2C1=O.
What is the InChIKey of 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is BJGACFRFPDMHLU-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-2-3-10-27-21(30)17-7-6-16(13-18(17)22(27)31)20(29)26-9-11-28-23(32)19(34-24(28)33)12-15-5-4-8-25-14-15/h4-8,12-14H,2-3,9-11H2,1H3,(H,26,29)/b19-12-.
What are the key properties of 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2409706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).