(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one

C17H12N2O5S — CID 5350310

IUPAC(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12N2O5S/c1-24-13-8-10(7-12(15(13)20)19(22)23)9-14-16(21)18-17(25-14)11-5-3-2-4-6-11/h2-9,20H,1H3/b14-9-
InChIKeyXBTFLDWDXOUUKS-ZROIWOOFSA-N
MW356.36 g/mol
LogP3.37
Rot. Bonds4

About (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one

(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one (PubChem CID 5350310) has the molecular formula C17H12N2O5S and a molecular weight of 356.36 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
PubChem CID5350310
Molecular FormulaC17H12N2O5S
Molecular Weight356.36 g/mol
Exact Mass356.05
IUPAC Name(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12N2O5S/c1-24-13-8-10(7-12(15(13)20)19(22)23)9-14-16(21)18-17(25-14)11-5-3-2-4-6-11/h2-9,20H,1H3/b14-9-
InChIKeyXBTFLDWDXOUUKS-ZROIWOOFSA-N
XLogP3.37
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815085
(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 2097942
5-[(2-methoxyphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 3916048
N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130821
4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol
CID 135618794
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57339763
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 7206300
(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 47013723
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128980
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6517005
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1344729
3-[(2-chlorophenyl)methyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2904479

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one (CID 5350310) is (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one is COc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The InChIKey is XBTFLDWDXOUUKS-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H12N2O5S/c1-24-13-8-10(7-12(15(13)20)19(22)23)9-14-16(21)18-17(25-14)11-5-3-2-4-6-11/h2-9,20H,1H3/b14-9-.
What are the key properties of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one has a molecular weight of 356.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one is sourced from PubChem (CID 5350310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).