(5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one

C21H25N3O2S — CID 57390243

IUPAC(5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
SMILESCOCC/N=C1/S/C(=C\c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1C
InChIInChI=1S/C21H25N3O2S/c1-15-12-18(16(2)24(15)14-17-8-6-5-7-9-17)13-19-20(25)23(3)21(27-19)22-10-11-26-4/h5-9,12-13H,10-11,14H2,1-4H3/b19-13-,22-21+
InChIKeyLSERAJDQIVQLQK-GWSFVKJMSA-N
MW383.52 g/mol
LogP3.70
Rot. Bonds6

About (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one

(5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one (PubChem CID 57390243) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
PubChem CID57390243
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
SMILESCOCC/N=C1/S/C(=C\c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1C
InChIInChI=1S/C21H25N3O2S/c1-15-12-18(16(2)24(15)14-17-8-6-5-7-9-17)13-19-20(25)23(3)21(27-19)22-10-11-26-4/h5-9,12-13H,10-11,14H2,1-4H3/b19-13-,22-21+
InChIKeyLSERAJDQIVQLQK-GWSFVKJMSA-N
XLogP3.70
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one (CID 57390243) is (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one is COCC/N=C1/S/C(=C\c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1C.
What is the InChIKey of (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is LSERAJDQIVQLQK-GWSFVKJMSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-15-12-18(16(2)24(15)14-17-8-6-5-7-9-17)13-19-20(25)23(3)21(27-19)22-10-11-26-4/h5-9,12-13H,10-11,14H2,1-4H3/b19-13-,22-21+.
What are the key properties of (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one?
(5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 383.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 57390243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).