4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione

C21H18N2O2S2 — CID 3819108

IUPAC4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione
SMILESCOc1ccc(/N=C/C=CC=Cc2sc(=S)n(-c3ccccc3)c2O)cc1
InChIInChI=1S/C21H18N2O2S2/c1-25-18-13-11-16(12-14-18)22-15-7-3-6-10-19-20(24)23(21(26)27-19)17-8-4-2-5-9-17/h2-15,24H,1H3/b7-3?,10-6?,22-15+
InChIKeyIVFDNMJUQPLCJC-HAEXYWPRSA-N
MW394.52 g/mol
LogP5.95
Rot. Bonds6

About 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione

4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione (PubChem CID 3819108) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione
PubChem CID3819108
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione
SMILESCOc1ccc(/N=C/C=CC=Cc2sc(=S)n(-c3ccccc3)c2O)cc1
InChIInChI=1S/C21H18N2O2S2/c1-25-18-13-11-16(12-14-18)22-15-7-3-6-10-19-20(24)23(21(26)27-19)17-8-4-2-5-9-17/h2-15,24H,1H3/b7-3?,10-6?,22-15+
InChIKeyIVFDNMJUQPLCJC-HAEXYWPRSA-N
XLogP5.95
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
CID 3845684
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532
5-(4-methoxyphenyl)imino-4-phenyl-1,2,4-dithiazolidine-3-thione
CID 57148854
4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione
CID 137249251
4-[(E)-3-(4-methoxyphenyl)iminoprop-1-enyl]-N,N-dimethylaniline
CID 102311282
5-(dimethylamino)-3-(4-methoxyphenyl)-4-phenyl-1,3-thiazole-2-thione
CID 15356871
(3Z)-3-[[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663133
(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663131
3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 136920037
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
2-(4-methoxyphenyl)iminoacetic acid
CID 21289850
4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile
CID 71626902

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione (CID 3819108) is 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione is COc1ccc(/N=C/C=CC=Cc2sc(=S)n(-c3ccccc3)c2O)cc1.
What is the InChIKey of 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione?
The InChIKey is IVFDNMJUQPLCJC-HAEXYWPRSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-25-18-13-11-16(12-14-18)22-15-7-3-6-10-19-20(24)23(21(26)27-19)17-8-4-2-5-9-17/h2-15,24H,1H3/b7-3?,10-6?,22-15+.
What are the key properties of 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione?
4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione has a molecular weight of 394.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[5-(4-methoxyphenyl)iminopenta-1,3-dienyl]-3-phenyl-1,3-thiazole-2-thione is sourced from PubChem (CID 3819108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).