[[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate

C21H23N3O5S2 — CID 2743413

IUPAC[[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON=C(N)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5S2/c1-21(2,3)20(25)29-23-18(22)14-6-9-17(16(12-14)24(26)27)28-15-7-4-13(5-8-15)19-30-10-11-31-19/h4-9,12,19H,10-11H2,1-3H3,(H2,22,23)
InChIKeyGGWIMCTXVIIUMT-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.08
Rot. Bonds6

About [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate

[[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate (PubChem CID 2743413) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate
PubChem CID2743413
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name[[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON=C(N)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5S2/c1-21(2,3)20(25)29-23-18(22)14-6-9-17(16(12-14)24(26)27)28-15-7-4-13(5-8-15)19-30-10-11-31-19/h4-9,12,19H,10-11H2,1-3H3,(H2,22,23)
InChIKeyGGWIMCTXVIIUMT-UHFFFAOYSA-N
XLogP5.08
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 2743410
[4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate
CID 7581317
4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935020
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 27889296
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
N'-hydroxy-4-(2-methylphenoxy)-3-nitrobenzenecarboximidamide
CID 76935049
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate (CID 2743413) is [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON=C(N)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate?
The InChIKey is GGWIMCTXVIIUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-21(2,3)20(25)29-23-18(22)14-6-9-17(16(12-14)24(26)27)28-15-7-4-13(5-8-15)19-30-10-11-31-19/h4-9,12,19H,10-11H2,1-3H3,(H2,22,23).
What are the key properties of [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate?
[[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 461.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 2743413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).