2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate

C21H17F3N4O4S — CID 6533067

IUPAC2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate
SMILESO=C1N=C(N2CC[NH+](c3cccc(C(F)(F)F)c3)CC2)S/C1=C\c1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C21H17F3N4O4S/c22-21(23,24)14-2-1-3-15(12-14)26-6-8-27(9-7-26)20-25-19(30)18(33-20)11-13-4-5-17(29)16(10-13)28(31)32/h1-5,10-12,29H,6-9H2/b18-11-
InChIKeyCZKWHEOWWKPMGC-WQRHYEAKSA-N
MW478.45 g/mol
LogP2.19
Rot. Bonds3

About 2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate

2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate (PubChem CID 6533067) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate.

Molecular Properties

Compound Name2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate
PubChem CID6533067
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Name2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate
SMILESO=C1N=C(N2CC[NH+](c3cccc(C(F)(F)F)c3)CC2)S/C1=C\c1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C21H17F3N4O4S/c22-21(23,24)14-2-1-3-15(12-14)26-6-8-27(9-7-26)20-25-19(30)18(33-20)11-13-4-5-17(29)16(10-13)28(31)32/h1-5,10-12,29H,6-9H2/b18-11-
InChIKeyCZKWHEOWWKPMGC-WQRHYEAKSA-N
XLogP2.19
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 52.19
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

4-[[2-[4-(2-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-nitrophenolate
CID 1422678
(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
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 5350672
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
(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247680
5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2904611
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258
(5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 2009369
(5Z)-5-[(3-fluorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815060
5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 4613108
2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 4006570

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate?
The IUPAC name of 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) is 2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate.
What is the SMILES notation for 2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate?
The canonical SMILES for 2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate is O=C1N=C(N2CC[NH+](c3cccc(C(F)(F)F)c3)CC2)S/C1=C\c1ccc([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate?
The InChIKey is CZKWHEOWWKPMGC-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c22-21(23,24)14-2-1-3-15(12-14)26-6-8-27(9-7-26)20-25-19(30)18(33-20)11-13-4-5-17(29)16(10-13)28(31)32/h1-5,10-12,29H,6-9H2/b18-11-.
What are the key properties of 2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate?
2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate has a molecular weight of 478.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate is sourced from PubChem (CID 6533067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).