(E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile

C82H51BrN10O2S3Se6 — CID 157480172

IUPAC(E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc2nc(/C(C#N)=C/c3ccc(N4c5ccccc5[Se]c5ccccc54)[se]3)sc2c1.N#C/C(=C\c1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1)c1nc2ccc(Br)cc2s1.N#C/C(=C\c1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C30H23N3SSe2.C26H14BrN3SSe2.C26H14N4O2SSe2/c1-30(2,3)20-12-14-22-25(17-20)34-29(32-22)19(18-31)16-21-13-15-28(35-21)33-23-8-4-6-10-26(23)36-27-11-7-5-9-24(27)33;27-17-9-11-19-22(14-17)31-26(29-19)16(15-28)13-18-10-12-25(32-18)30-20-5-1-3-7-23(20)33-24-8-4-2-6-21(24)30;27-15-16(26-28-19-11-9-17(30(31)32)14-22(19)33-26)13-18-10-12-25(34-18)29-20-5-1-3-7-23(20)35-24-8-4-2-6-21(24)29/h4-17H,1-3H3;1-14H;1-14H/b19-16+;2*16-13+
InChIKeyBWBMLGBWPCEGQQ-IEFZHEDQSA-N
MW1858.24 g/mol
LogP16.54
Rot. Bonds10

About (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile

(E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile (PubChem CID 157480172) has the molecular formula C82H51BrN10O2S3Se6 and a molecular weight of 1858.24 g/mol. Its IUPAC name is (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile
PubChem CID157480172
Molecular FormulaC82H51BrN10O2S3Se6
Molecular Weight1858.24 g/mol
Exact Mass1861.75
IUPAC Name(E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc2nc(/C(C#N)=C/c3ccc(N4c5ccccc5[Se]c5ccccc54)[se]3)sc2c1.N#C/C(=C\c1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1)c1nc2ccc(Br)cc2s1.N#C/C(=C\c1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C30H23N3SSe2.C26H14BrN3SSe2.C26H14N4O2SSe2/c1-30(2,3)20-12-14-22-25(17-20)34-29(32-22)19(18-31)16-21-13-15-28(35-21)33-23-8-4-6-10-26(23)36-27-11-7-5-9-24(27)33;27-17-9-11-19-22(14-17)31-26(29-19)16(15-28)13-18-10-12-25(32-18)30-20-5-1-3-7-23(20)33-24-8-4-2-6-21(24)30;27-15-16(26-28-19-11-9-17(30(31)32)14-22(19)33-26)13-18-10-12-25(34-18)29-20-5-1-3-7-23(20)35-24-8-4-2-6-21(24)29/h4-17H,1-3H3;1-14H;1-14H/b19-16+;2*16-13+
InChIKeyBWBMLGBWPCEGQQ-IEFZHEDQSA-N
XLogP16.54
TPSA162.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.24
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile with MolForge

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Related Compounds

(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile
CID 140963345
(E)-3-(5-phenoselenazin-10-ylselenophen-2-yl)-2-(6-trimethylsilyl-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 140963349
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)selenophen-2-yl]prop-2-enenitrile
CID 140963320
(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 154614988
(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633047
(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 100907213
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 135900968
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
2-(1,3-benzothiazol-2-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5030436
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile (CID 157480172) is (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile is CC(C)(C)c1ccc2nc(/C(C#N)=C/c3ccc(N4c5ccccc5[Se]c5ccccc54)[se]3)sc2c1.N#C/C(=C\c1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1)c1nc2ccc(Br)cc2s1.N#C/C(=C\c1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile?
The InChIKey is BWBMLGBWPCEGQQ-IEFZHEDQSA-N. The full InChI is InChI=1S/C30H23N3SSe2.C26H14BrN3SSe2.C26H14N4O2SSe2/c1-30(2,3)20-12-14-22-25(17-20)34-29(32-22)19(18-31)16-21-13-15-28(35-21)33-23-8-4-6-10-26(23)36-27-11-7-5-9-24(27)33;27-17-9-11-19-22(14-17)31-26(29-19)16(15-28)13-18-10-12-25(32-18)30-20-5-1-3-7-23(20)33-24-8-4-2-6-21(24)30;27-15-16(26-28-19-11-9-17(30(31)32)14-22(19)33-26)13-18-10-12-25(34-18)29-20-5-1-3-7-23(20)35-24-8-4-2-6-21(24)29/h4-17H,1-3H3;1-14H;1-14H/b19-16+;2*16-13+.
What are the key properties of (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile?
(E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile has a molecular weight of 1858.24 g/mol, XLogP of 16.54, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-bromo-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile;(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 157480172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).