2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

C16H11N5O5S — CID 135454356

IUPAC2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C16H11N5O5S/c22-15-6-1-10(7-14(15)21(25)26)8-17-19-16-18-13(9-27-16)11-2-4-12(5-3-11)20(23)24/h1-9,22H,(H,18,19)/b17-8-
InChIKeyPJOKPAISYZXDCS-IUXPMGMMSA-N
MW385.36 g/mol
LogP3.78
Rot. Bonds6

About 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135454356) has the molecular formula C16H11N5O5S and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135454356
Molecular FormulaC16H11N5O5S
Molecular Weight385.36 g/mol
Exact Mass385.05
IUPAC Name2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C16H11N5O5S/c22-15-6-1-10(7-14(15)21(25)26)8-17-19-16-18-13(9-27-16)11-2-4-12(5-3-11)20(23)24/h1-9,22H,(H,18,19)/b17-8-
InChIKeyPJOKPAISYZXDCS-IUXPMGMMSA-N
XLogP3.78
TPSA143.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 135454356) is 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc(-c2csc(N/N=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is PJOKPAISYZXDCS-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H11N5O5S/c22-15-6-1-10(7-14(15)21(25)26)8-17-19-16-18-13(9-27-16)11-2-4-12(5-3-11)20(23)24/h1-9,22H,(H,18,19)/b17-8-.
What are the key properties of 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 385.36 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(Z)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135454356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).