4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate

C21H20N4O4S — CID 1422678

IUPAC4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate
SMILESCc1ccccc1[NH+]1CCN(C2=NC(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)S2)CC1
InChIInChI=1S/C21H20N4O4S/c1-14-4-2-3-5-16(14)23-8-10-24(11-9-23)21-22-20(27)19(30-21)13-15-6-7-18(26)17(12-15)25(28)29/h2-7,12-13,26H,8-11H2,1H3
InChIKeyDMBLRKFNZQOQOF-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.48
Rot. Bonds3

About 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate

4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate (PubChem CID 1422678) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate
PubChem CID1422678
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate
SMILESCc1ccccc1[NH+]1CCN(C2=NC(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)S2)CC1
InChIInChI=1S/C21H20N4O4S/c1-14-4-2-3-5-16(14)23-8-10-24(11-9-23)21-22-20(27)19(30-21)13-15-6-7-18(26)17(12-15)25(28)29/h2-7,12-13,26H,8-11H2,1H3
InChIKeyDMBLRKFNZQOQOF-UHFFFAOYSA-N
XLogP1.48
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.48
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

2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate
CID 6533067
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 5350672
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1422423
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
(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247680
4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate
CID 6513010
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1279353
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 16800344
5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012133
(5Z)-5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012130

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate?
The IUPAC name of 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate (CID 1422678) is 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate?
The canonical SMILES for 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate is Cc1ccccc1[NH+]1CCN(C2=NC(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)S2)CC1.
What is the InChIKey of 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate?
The InChIKey is DMBLRKFNZQOQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-14-4-2-3-5-16(14)23-8-10-24(11-9-23)21-22-20(27)19(30-21)13-15-6-7-18(26)17(12-15)25(28)29/h2-7,12-13,26H,8-11H2,1H3.
What are the key properties of 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate?
4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate has a molecular weight of 424.48 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate is sourced from PubChem (CID 1422678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).