(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C20H18N4O4S — CID 5350672

IUPAC(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc(O)cc1
InChIInChI=1S/C20H18N4O4S/c25-15-7-5-14(6-8-15)13-18-19(26)21-20(29-18)23-11-9-22(10-12-23)16-3-1-2-4-17(16)24(27)28/h1-8,13,25H,9-12H2/b18-13+
InChIKeyNOHJOIBUFJKSAV-QGOAFFKASA-N
MW410.46 g/mol
LogP3.09
Rot. Bonds3

About (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one

(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 5350672) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID5350672
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc(O)cc1
InChIInChI=1S/C20H18N4O4S/c25-15-7-5-14(6-8-15)13-18-19(26)21-20(29-18)23-11-9-22(10-12-23)16-3-1-2-4-17(16)24(27)28/h1-8,13,25H,9-12H2/b18-13+
InChIKeyNOHJOIBUFJKSAV-QGOAFFKASA-N
XLogP3.09
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.09
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

5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2906042
5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2904611
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
2-[4-(2-nitrophenyl)piperazin-1-yl]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2905144
(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6517590
4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate
CID 1422678
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6512023
5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1279353
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1422423
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 69013031
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 69013028

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 5350672) is (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc(O)cc1.
What is the InChIKey of (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is NOHJOIBUFJKSAV-QGOAFFKASA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-15-7-5-14(6-8-15)13-18-19(26)21-20(29-18)23-11-9-22(10-12-23)16-3-1-2-4-17(16)24(27)28/h1-8,13,25H,9-12H2/b18-13+.
What are the key properties of (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 410.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 5350672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).