(5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

C21H24N4O2S — CID 126105180

IUPAC(5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cccn2C)S/C1=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-25-20(26)19(15-18-5-4-10-23(18)2)28-21(25)22-16-6-8-17(9-7-16)24-11-13-27-14-12-24/h4-10,15H,3,11-14H2,1-2H3/b19-15-,22-21+
InChIKeyMFOJAOPOZBRUOK-LRXSNBMBSA-N
MW396.52 g/mol
LogP3.49
Rot. Bonds4

About (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126105180) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID126105180
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cccn2C)S/C1=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-25-20(26)19(15-18-5-4-10-23(18)2)28-21(25)22-16-6-8-17(9-7-16)24-11-13-27-14-12-24/h4-10,15H,3,11-14H2,1-2H3/b19-15-,22-21+
InChIKeyMFOJAOPOZBRUOK-LRXSNBMBSA-N
XLogP3.49
TPSA50.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-ethyl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 50856256
(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842279
(5Z)-3-ethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126243731
(5E)-3-ethyl-2-phenylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8555221
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 126111607
N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126214110
(2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845863
(5Z)-2-(4-hydroxyphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408714
(5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 99885957
(5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6375600
(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 50869125
(5Z)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 126015539

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (CID 126105180) is (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cccn2C)S/C1=N/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is MFOJAOPOZBRUOK-LRXSNBMBSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-25-20(26)19(15-18-5-4-10-23(18)2)28-21(25)22-16-6-8-17(9-7-16)24-11-13-27-14-12-24/h4-10,15H,3,11-14H2,1-2H3/b19-15-,22-21+.
What are the key properties of (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 396.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126105180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).