N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

C24H23N3O5S2 — CID 2409389

IUPACN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4cccs4)C3=O)cc2C1=O
InChIInChI=1S/C24H23N3O5S2/c1-14(2)7-9-26-21(29)17-6-5-15(12-18(17)22(26)30)20(28)25-8-10-27-23(31)19(34-24(27)32)13-16-4-3-11-33-16/h3-6,11-14H,7-10H2,1-2H3,(H,25,28)/b19-13+
InChIKeyVHILDMNTJSBHDN-CPNJWEJPSA-N
MW497.60 g/mol
LogP3.86
Rot. Bonds8

About N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2409389) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID2409389
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC NameN-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4cccs4)C3=O)cc2C1=O
InChIInChI=1S/C24H23N3O5S2/c1-14(2)7-9-26-21(29)17-6-5-15(12-18(17)22(26)30)20(28)25-8-10-27-23(31)19(34-24(27)32)13-16-4-3-11-33-16/h3-6,11-14H,7-10H2,1-2H3,(H,25,28)/b19-13+
InChIKeyVHILDMNTJSBHDN-CPNJWEJPSA-N
XLogP3.86
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.86
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

4-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 2447993
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 2386333
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
methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate
CID 2378625
(2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 25362274
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
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-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 2397850
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 2408131
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4839182
N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17380462

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 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) is N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is CC(C)CCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4cccs4)C3=O)cc2C1=O.
What is the InChIKey of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VHILDMNTJSBHDN-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-14(2)7-9-26-21(29)17-6-5-15(12-18(17)22(26)30)20(28)25-8-10-27-23(31)19(34-24(27)32)13-16-4-3-11-33-16/h3-6,11-14H,7-10H2,1-2H3,(H,25,28)/b19-13+.
What are the key properties of N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2409389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).