5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione

C13H8N6O5S — CID 132509012

IUPAC5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/N=N/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)N1
InChIInChI=1S/C13H8N6O5S/c20-10-9(11(21)16-12(22)15-10)17-18-13-14-8(5-25-13)6-1-3-7(4-2-6)19(23)24/h1-5,9H,(H2,15,16,20,21,22)/b18-17+
InChIKeyTXZNPXAIVMNEBO-ISLYRVAYSA-N
MW360.31 g/mol
LogP1.54
Rot. Bonds4

About 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione

5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 132509012) has the molecular formula C13H8N6O5S and a molecular weight of 360.31 g/mol. Its IUPAC name is 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione
PubChem CID132509012
Molecular FormulaC13H8N6O5S
Molecular Weight360.31 g/mol
Exact Mass360.03
IUPAC Name5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/N=N/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)N1
InChIInChI=1S/C13H8N6O5S/c20-10-9(11(21)16-12(22)15-10)17-18-13-14-8(5-25-13)6-1-3-7(4-2-6)19(23)24/h1-5,9H,(H2,15,16,20,21,22)/b18-17+
InChIKeyTXZNPXAIVMNEBO-ISLYRVAYSA-N
XLogP1.54
TPSA156.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

(2E)-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]imino]-1,3-thiazolidin-4-one
CID 136969154
[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-[1-(1,3-thiazol-2-yl)ethyl]diazene
CID 91929539
5-nitro-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]diazenyl]-1H-indol-2-ol
CID 176513821
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol
CID 176514028
(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine
CID 777785
N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
CID 671903
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097271
N-[[(4-methylphenyl)-(4-nitrophenyl)methylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 3315921
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 86025063

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione (CID 132509012) is 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/N=N/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)N1.
What is the InChIKey of 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is TXZNPXAIVMNEBO-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H8N6O5S/c20-10-9(11(21)16-12(22)15-10)17-18-13-14-8(5-25-13)6-1-3-7(4-2-6)19(23)24/h1-5,9H,(H2,15,16,20,21,22)/b18-17+.
What are the key properties of 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione?
5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 360.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]diazenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 132509012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).