4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol

C15H11N3O3S — CID 3556408

IUPAC4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc(Nc3ccc(O)cc3)n2)c1
InChIInChI=1S/C15H11N3O3S/c19-13-6-4-11(5-7-13)16-15-17-14(9-22-15)10-2-1-3-12(8-10)18(20)21/h1-9,19H,(H,16,17)
InChIKeyKIIVBJSECOEYJY-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.17
Rot. Bonds4

About 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol

4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol (PubChem CID 3556408) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol
PubChem CID3556408
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc(Nc3ccc(O)cc3)n2)c1
InChIInChI=1S/C15H11N3O3S/c19-13-6-4-11(5-7-13)16-15-17-14(9-22-15)10-2-1-3-12(8-10)18(20)21/h1-9,19H,(H,16,17)
InChIKeyKIIVBJSECOEYJY-UHFFFAOYSA-N
XLogP4.17
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol?
The IUPAC name of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol (CID 3556408) is 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol is O=[N+]([O-])c1cccc(-c2csc(Nc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol?
The InChIKey is KIIVBJSECOEYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-13-6-4-11(5-7-13)16-15-17-14(9-22-15)10-2-1-3-12(8-10)18(20)21/h1-9,19H,(H,16,17).
What are the key properties of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol?
4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol has a molecular weight of 313.34 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]phenol is sourced from PubChem (CID 3556408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).