2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

C18H16N4O5S — CID 3747137

IUPAC2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O
InChIInChI=1S/C18H16N4O5S/c1-26-15-6-11(7-16(27-2)17(15)23)9-19-21-18-20-14(10-28-18)12-4-3-5-13(8-12)22(24)25/h3-10,23H,1-2H3,(H,20,21)
InChIKeyPOQVSPHJDYXGDL-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.89
Rot. Bonds7

About 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3747137) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID3747137
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O
InChIInChI=1S/C18H16N4O5S/c1-26-15-6-11(7-16(27-2)17(15)23)9-19-21-18-20-14(10-28-18)12-4-3-5-13(8-12)22(24)25/h3-10,23H,1-2H3,(H,20,21)
InChIKeyPOQVSPHJDYXGDL-UHFFFAOYSA-N
XLogP3.89
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.89
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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Related Compounds

4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135786388
3-methoxy-5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 135571881
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 110337561
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337726
2,6-dimethoxy-4-[(E)-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 162656705
4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340829
2-methoxy-4-[(Z)-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 136781721
2-methoxy-5-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110339446
4-[(Z)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 136781775
4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110338680
N-[(E)-furan-2-ylmethylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337035
4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787862

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 3747137) is 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is COc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is POQVSPHJDYXGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-26-15-6-11(7-16(27-2)17(15)23)9-19-21-18-20-14(10-28-18)12-4-3-5-13(8-12)22(24)25/h3-10,23H,1-2H3,(H,20,21).
What are the key properties of 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 400.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3747137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).