ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H23N3O5S — CID 6212501

IUPACethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1C
InChIInChI=1S/C22H23N3O5S/c1-4-30-21(28)17-13(2)18(24-14(17)3)19(26)23-10-11-25-20(27)16(31-22(25)29)12-15-8-6-5-7-9-15/h5-9,12,24H,4,10-11H2,1-3H3,(H,23,26)/b16-12-
InChIKeyZGQJVCKVOUKBSN-VBKFSLOCSA-N
MW441.51 g/mol
LogP3.27
Rot. Bonds7

About ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 6212501) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID6212501
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Nameethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1C
InChIInChI=1S/C22H23N3O5S/c1-4-30-21(28)17-13(2)18(24-14(17)3)19(26)23-10-11-25-20(27)16(31-22(25)29)12-15-8-6-5-7-9-15/h5-9,12,24H,4,10-11H2,1-3H3,(H,23,26)/b16-12-
InChIKeyZGQJVCKVOUKBSN-VBKFSLOCSA-N
XLogP3.27
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
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

2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55719826
2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55755249
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 24539175
4-acetyl-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 24537869
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanamide
CID 4824143
methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55834732
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 6212208
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27614579
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide
CID 55997693
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 5042173

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 6212501) is ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1C.
What is the InChIKey of ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZGQJVCKVOUKBSN-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-4-30-21(28)17-13(2)18(24-14(17)3)19(26)23-10-11-25-20(27)16(31-22(25)29)12-15-8-6-5-7-9-15/h5-9,12,24H,4,10-11H2,1-3H3,(H,23,26)/b16-12-.
What are the key properties of ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 6212501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).