4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine

C19H17N3O3S — CID 6184620

IUPAC4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)ccc1N1CCOCC1
InChIInChI=1S/C19H17N3O3S/c23-22(24)17-13-14(5-7-16(17)21-9-11-25-12-10-21)6-8-19-20-15-3-1-2-4-18(15)26-19/h1-8,13H,9-12H2/b8-6+
InChIKeyMTYUXSZVIWIHMH-SOFGYWHQSA-N
MW367.43 g/mol
LogP4.21
Rot. Bonds4

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

4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine (PubChem CID 6184620) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine
PubChem CID6184620
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)ccc1N1CCOCC1
InChIInChI=1S/C19H17N3O3S/c23-22(24)17-13-14(5-7-16(17)21-9-11-25-12-10-21)6-8-19-20-15-3-1-2-4-18(15)26-19/h1-8,13H,9-12H2/b8-6+
InChIKeyMTYUXSZVIWIHMH-SOFGYWHQSA-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'}

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Related Compounds

2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 8860702
2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 4833785
4-[4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-2-nitrophenyl]morpholine
CID 6182938
2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 6107412
4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
CID 8685617
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole
CID 71885513
2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole
CID 12031246
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole
CID 52683191

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine?
The IUPAC name of 4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine (CID 6184620) is 4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine is O=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)ccc1N1CCOCC1.
What is the InChIKey of 4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine?
The InChIKey is MTYUXSZVIWIHMH-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-22(24)17-13-14(5-7-16(17)21-9-11-25-12-10-21)6-8-19-20-15-3-1-2-4-18(15)26-19/h1-8,13H,9-12H2/b8-6+.
What are the key properties of 4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine?
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]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-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine is sourced from PubChem (CID 6184620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).