2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole

C23H19N3O2S — CID 6107412

IUPAC2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole
SMILESO=[N+]([O-])c1cc(/C=C/c2nc3c(ccc4ccccc43)s2)ccc1N1CCCC1
InChIInChI=1S/C23H19N3O2S/c27-26(28)20-15-16(7-10-19(20)25-13-3-4-14-25)8-12-22-24-23-18-6-2-1-5-17(18)9-11-21(23)29-22/h1-2,5-12,15H,3-4,13-14H2/b12-8+
InChIKeyLQDDULLLQXXTNQ-XYOKQWHBSA-N
MW401.49 g/mol
LogP6.13
Rot. Bonds4

About 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole

2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole (PubChem CID 6107412) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole
PubChem CID6107412
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole
SMILESO=[N+]([O-])c1cc(/C=C/c2nc3c(ccc4ccccc43)s2)ccc1N1CCCC1
InChIInChI=1S/C23H19N3O2S/c27-26(28)20-15-16(7-10-19(20)25-13-3-4-14-25)8-12-22-24-23-18-6-2-1-5-17(18)9-11-21(23)29-22/h1-2,5-12,15H,3-4,13-14H2/b12-8+
InChIKeyLQDDULLLQXXTNQ-XYOKQWHBSA-N
XLogP6.13
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966836
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine
CID 6184620
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole
CID 4848954
2-[(E)-2-(3,4-dichlorophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966822
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
2-[(Z)-2-(4-methoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 92933975
2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 4238915
2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 4833785
2-[2-(2,6-dichlorophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 3969786
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 8860702
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole (CID 6107412) is 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole is O=[N+]([O-])c1cc(/C=C/c2nc3c(ccc4ccccc43)s2)ccc1N1CCCC1.
What is the InChIKey of 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole?
The InChIKey is LQDDULLLQXXTNQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-26(28)20-15-16(7-10-19(20)25-13-3-4-14-25)8-12-22-24-23-18-6-2-1-5-17(18)9-11-21(23)29-22/h1-2,5-12,15H,3-4,13-14H2/b12-8+.
What are the key properties of 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole?
2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole has a molecular weight of 401.49 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 6107412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).