(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate

C22H18N2O4S — CID 23913437

IUPAC(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O4S/c25-22(28-15-16-6-5-7-17(14-16)24(26)27)12-13-23-18-8-1-3-10-20(18)29-21-11-4-2-9-19(21)23/h1-11,14H,12-13,15H2
InChIKeyAOHLVFZKWLBWRI-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.33
Rot. Bonds6

About (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate

(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate (PubChem CID 23913437) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
PubChem CID23913437
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O4S/c25-22(28-15-16-6-5-7-17(14-16)24(26)27)12-13-23-18-8-1-3-10-20(18)29-21-11-4-2-9-19(21)23/h1-11,14H,12-13,15H2
InChIKeyAOHLVFZKWLBWRI-UHFFFAOYSA-N
XLogP5.33
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-nitrophenyl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55463553
[2-(4-nitroanilino)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 3274272
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
CID 1310126
(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
CID 3905200
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
CID 91707913
(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate
CID 78844077
(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
CID 121403509
(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 5191268

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate?
The IUPAC name of (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate (CID 23913437) is (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate is O=C(CCN1c2ccccc2Sc2ccccc21)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate?
The InChIKey is AOHLVFZKWLBWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-22(28-15-16-6-5-7-17(14-16)24(26)27)12-13-23-18-8-1-3-10-20(18)29-21-11-4-2-9-19(21)23/h1-11,14H,12-13,15H2.
What are the key properties of (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate?
(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate has a molecular weight of 406.46 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 23913437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).