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

C16H17N3O5S — CID 8815085

IUPAC(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H17N3O5S/c1-24-12-8-10(7-11(14(12)20)19(22)23)9-13-15(21)17-16(25-13)18-5-3-2-4-6-18/h7-9,20H,2-6H2,1H3/b13-9-
InChIKeyIDWJUMYILONVHH-LCYFTJDESA-N
MW363.40 g/mol
LogP2.77
Rot. Bonds3

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

(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 8815085) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID8815085
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H17N3O5S/c1-24-12-8-10(7-11(14(12)20)19(22)23)9-13-15(21)17-16(25-13)18-5-3-2-4-6-18/h7-9,20H,2-6H2,1H3/b13-9-
InChIKeyIDWJUMYILONVHH-LCYFTJDESA-N
XLogP2.77
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 71950892
(5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815087
(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247680
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 5350310
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 988958
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230289
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128980
(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 21369741
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878325

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 8815085) is (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is IDWJUMYILONVHH-LCYFTJDESA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-24-12-8-10(7-11(14(12)20)19(22)23)9-13-15(21)17-16(25-13)18-5-3-2-4-6-18/h7-9,20H,2-6H2,1H3/b13-9-.
What are the key properties of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 363.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 8815085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).