2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol

C16H11N3O3S — CID 135610640

IUPAC2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2cnc(/N=C/c3ccccc3O)s2)cc1
InChIInChI=1S/C16H11N3O3S/c20-14-4-2-1-3-12(14)9-17-16-18-10-15(23-16)11-5-7-13(8-6-11)19(21)22/h1-10,20H/b17-9+
InChIKeyWYVHWDBWWAVTKE-RQZCQDPDSA-N
MW325.35 g/mol
LogP4.17
Rot. Bonds4

About 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol

2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol (PubChem CID 135610640) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
PubChem CID135610640
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2cnc(/N=C/c3ccccc3O)s2)cc1
InChIInChI=1S/C16H11N3O3S/c20-14-4-2-1-3-12(14)9-17-16-18-10-15(23-16)11-5-7-13(8-6-11)19(21)22/h1-10,20H/b17-9+
InChIKeyWYVHWDBWWAVTKE-RQZCQDPDSA-N
XLogP4.17
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 135624867
N,N-dimethyl-N'-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]methanimidamide
CID 13443927
2-[(E)-[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
CID 137169004
2-[(2-amino-5-nitrophenyl)iminomethyl]phenol
CID 136877308
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 177487794
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
5-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 13443925
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
2-methoxy-6-[(Z)-[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 135643526

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
The IUPAC name of 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol (CID 135610640) is 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
The canonical SMILES for 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol is O=[N+]([O-])c1ccc(-c2cnc(/N=C/c3ccccc3O)s2)cc1.
What is the InChIKey of 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
The InChIKey is WYVHWDBWWAVTKE-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-14-4-2-1-3-12(14)9-17-16-18-10-15(23-16)11-5-7-13(8-6-11)19(21)22/h1-10,20H/b17-9+.
What are the key properties of 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol has a molecular weight of 325.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 135610640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).