(5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C22H19N3OS — CID 50857329

IUPAC(5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)cn1-c1ccccc1
InChIInChI=1S/C22H19N3OS/c1-16-13-17(15-25(16)19-11-7-4-8-12-19)14-20-21(26)24(2)22(27-20)23-18-9-5-3-6-10-18/h3-15H,1-2H3/b20-14+,23-22-
InChIKeyKQWKCMOPQQBMCX-QNQNADBQSA-N
MW373.48 g/mol
LogP5.02
Rot. Bonds3

About (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50857329) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID50857329
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name(5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)cn1-c1ccccc1
InChIInChI=1S/C22H19N3OS/c1-16-13-17(15-25(16)19-11-7-4-8-12-19)14-20-21(26)24(2)22(27-20)23-18-9-5-3-6-10-18/h3-15H,1-2H3/b20-14+,23-22-
InChIKeyKQWKCMOPQQBMCX-QNQNADBQSA-N
XLogP5.02
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50857395
(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 50857271
5-[(3-methoxy-4-methylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1229073
3-methyl-2-phenylimino-5-[(3-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 123424373
(5Z)-3-methyl-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126107086
(5E)-3-methyl-2-phenylimino-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50858154
4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 50857955
(5E)-2-(4-fluorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485896
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 2936569
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990796
(5E)-2-(4-fluorophenyl)imino-3-methyl-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485861

Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 50857329) is (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)cn1-c1ccccc1.
What is the InChIKey of (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is KQWKCMOPQQBMCX-QNQNADBQSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-16-13-17(15-25(16)19-11-7-4-8-12-19)14-20-21(26)24(2)22(27-20)23-18-9-5-3-6-10-18/h3-15H,1-2H3/b20-14+,23-22-.
What are the key properties of (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 373.48 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50857329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).