4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine

C19H17N3O3S — CID 8685617

IUPAC4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3ccc(N4CCOCC4)cc3)sc2c1
InChIInChI=1S/C19H17N3O3S/c23-22(24)16-6-7-17-18(13-16)26-19(20-17)8-3-14-1-4-15(5-2-14)21-9-11-25-12-10-21/h1-8,13H,9-12H2/b8-3+
InChIKeyOVOIEJAKXNXFMY-FPYGCLRLSA-N
MW367.43 g/mol
LogP4.21
Rot. Bonds4

About 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine

4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine (PubChem CID 8685617) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
PubChem CID8685617
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3ccc(N4CCOCC4)cc3)sc2c1
InChIInChI=1S/C19H17N3O3S/c23-22(24)16-6-7-17-18(13-16)26-19(20-17)8-3-14-1-4-15(5-2-14)21-9-11-25-12-10-21/h1-8,13H,9-12H2/b8-3+
InChIKeyOVOIEJAKXNXFMY-FPYGCLRLSA-N
XLogP4.21
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine 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

2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine
CID 6184620
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 9186497
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
4-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]phenyl]morpholine
CID 141350180

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine?
The IUPAC name of 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine (CID 8685617) is 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine is O=[N+]([O-])c1ccc2nc(/C=C/c3ccc(N4CCOCC4)cc3)sc2c1.
What is the InChIKey of 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine?
The InChIKey is OVOIEJAKXNXFMY-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-22(24)16-6-7-17-18(13-16)26-19(20-17)8-3-14-1-4-15(5-2-14)21-9-11-25-12-10-21/h1-8,13H,9-12H2/b8-3+.
What are the key properties of 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine?
4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine has a molecular weight of 367.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine is sourced from PubChem (CID 8685617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).