2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol

C14H10N4O3S — CID 135443008

IUPAC2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C14H10N4O3S/c19-12-6-5-10(18(20)21)7-9(12)8-15-17-14-16-11-3-1-2-4-13(11)22-14/h1-8,19H,(H,16,17)/b15-8+
InChIKeyNOFFSRRCQHABEJ-OVCLIPMQSA-N
MW314.33 g/mol
LogP3.36
Rot. Bonds4

About 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol

2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol (PubChem CID 135443008) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol
PubChem CID135443008
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C14H10N4O3S/c19-12-6-5-10(18(20)21)7-9(12)8-15-17-14-16-11-3-1-2-4-13(11)22-14/h1-8,19H,(H,16,17)/b15-8+
InChIKeyNOFFSRRCQHABEJ-OVCLIPMQSA-N
XLogP3.36
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol (CID 135443008) is 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol?
The InChIKey is NOFFSRRCQHABEJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-12-6-5-10(18(20)21)7-9(12)8-15-17-14-16-11-3-1-2-4-13(11)22-14/h1-8,19H,(H,16,17)/b15-8+.
What are the key properties of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol?
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol has a molecular weight of 314.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-nitrophenol is sourced from PubChem (CID 135443008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).