(5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C21H21IN2O2S — CID 6054887

IUPAC(5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C(=O)N1CC
InChIInChI=1S/C21H21IN2O2S/c1-3-23-21-24(4-2)20(25)19(27-21)13-15-7-11-18(12-8-15)26-14-16-5-9-17(22)10-6-16/h5-13H,3-4,14H2,1-2H3/b19-13-,23-21+
InChIKeyLRTNTTUXUAVSHJ-XMFNYGHISA-N
MW492.38 g/mol
LogP5.18
Rot. Bonds6

About (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 6054887) has the molecular formula C21H21IN2O2S and a molecular weight of 492.38 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID6054887
Molecular FormulaC21H21IN2O2S
Molecular Weight492.38 g/mol
Exact Mass492.04
IUPAC Name(5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C(=O)N1CC
InChIInChI=1S/C21H21IN2O2S/c1-3-23-21-24(4-2)20(25)19(27-21)13-15-7-11-18(12-8-15)26-14-16-5-9-17(22)10-6-16/h5-13H,3-4,14H2,1-2H3/b19-13-,23-21+
InChIKeyLRTNTTUXUAVSHJ-XMFNYGHISA-N
XLogP5.18
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 6137186
(5Z)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2202274
(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773085
(5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126249599
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126247204
(2E,5Z)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841842
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126240768
3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6209091
(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126234865
(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 50853514
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846312
4-[[2-bromo-6-ethoxy-4-[(E)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 21168520

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 6054887) is (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CC/N=C1/S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C(=O)N1CC.
What is the InChIKey of (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is LRTNTTUXUAVSHJ-XMFNYGHISA-N. The full InChI is InChI=1S/C21H21IN2O2S/c1-3-23-21-24(4-2)20(25)19(27-21)13-15-7-11-18(12-8-15)26-14-16-5-9-17(22)10-6-16/h5-13H,3-4,14H2,1-2H3/b19-13-,23-21+.
What are the key properties of (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 492.38 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6054887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).