N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C22H21IN2O4S — CID 126032322

IUPACN-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H21IN2O4S/c1-4-28-18-10-16(11-19-21(27)25-22(30-19)24-14(3)26)9-17(23)20(18)29-12-15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3,(H,24,25,26,27)/b19-11-
InChIKeyZZLAIKUPUOLSME-ODLFYWEKSA-N
MW536.39 g/mol
LogP4.68
Rot. Bonds6

About N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 126032322) has the molecular formula C22H21IN2O4S and a molecular weight of 536.39 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID126032322
Molecular FormulaC22H21IN2O4S
Molecular Weight536.39 g/mol
Exact Mass536.03
IUPAC NameN-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H21IN2O4S/c1-4-28-18-10-16(11-19-21(27)25-22(30-19)24-14(3)26)9-17(23)20(18)29-12-15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3,(H,24,25,26,27)/b19-11-
InChIKeyZZLAIKUPUOLSME-ODLFYWEKSA-N
XLogP4.68
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1326514
N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126031375
N-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126083202
N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126030512
ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126060860
N-[(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1319979
N-[(5E)-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6371594
N-[5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 3424747
N-[(5E)-5-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126087472
2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 22307090
[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 98236197
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027234

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 126032322) is N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZZLAIKUPUOLSME-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H21IN2O4S/c1-4-28-18-10-16(11-19-21(27)25-22(30-19)24-14(3)26)9-17(23)20(18)29-12-15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3,(H,24,25,26,27)/b19-11-.
What are the key properties of N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 536.39 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126032322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).