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

C16H12N4O3S — CID 2789387

IUPAC3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc(NN=Cc3cccc(O)c3)n2)c1
InChIInChI=1S/C16H12N4O3S/c21-14-6-1-3-11(7-14)9-17-19-16-18-15(10-24-16)12-4-2-5-13(8-12)20(22)23/h1-10,21H,(H,18,19)
InChIKeyCVGPNVWUBSDWKD-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.87
Rot. Bonds5

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

3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 2789387) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID2789387
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc(NN=Cc3cccc(O)c3)n2)c1
InChIInChI=1S/C16H12N4O3S/c21-14-6-1-3-11(7-14)9-17-19-16-18-15(10-24-16)12-4-2-5-13(8-12)20(22)23/h1-10,21H,(H,18,19)
InChIKeyCVGPNVWUBSDWKD-UHFFFAOYSA-N
XLogP3.87
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 2789387) is 3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1cccc(-c2csc(NN=Cc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is CVGPNVWUBSDWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-14-6-1-3-11(7-14)9-17-19-16-18-15(10-24-16)12-4-2-5-13(8-12)20(22)23/h1-10,21H,(H,18,19).
What are the key properties of 3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 340.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 2789387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).