2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole

C20H11N3O3S2 — CID 4051083

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)o1
InChIInChI=1S/C20H11N3O3S2/c24-23(25)18-10-9-12(26-18)11-13(19-21-14-5-1-3-7-16(14)27-19)20-22-15-6-2-4-8-17(15)28-20/h1-11H
InChIKeyYXPYBBHZKWQBHR-UHFFFAOYSA-N
MW405.46 g/mol
LogP6.00
Rot. Bonds4

About 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole

2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole (PubChem CID 4051083) has the molecular formula C20H11N3O3S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole
PubChem CID4051083
Molecular FormulaC20H11N3O3S2
Molecular Weight405.46 g/mol
Exact Mass405.02
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)o1
InChIInChI=1S/C20H11N3O3S2/c24-23(25)18-10-9-12(26-18)11-13(19-21-14-5-1-3-7-16(14)27-19)20-22-15-6-2-4-8-17(15)28-20/h1-11H
InChIKeyYXPYBBHZKWQBHR-UHFFFAOYSA-N
XLogP6.00
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
(E)-3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194014
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
N-(1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 7543364
2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 826563
3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid
CID 4968923
(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 25111457
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4040162
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzoxazole
CID 14738165
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate
CID 7120964
3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 4198663
(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 100907213

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole (CID 4051083) is 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)o1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is YXPYBBHZKWQBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O3S2/c24-23(25)18-10-9-12(26-18)11-13(19-21-14-5-1-3-7-16(14)27-19)20-22-15-6-2-4-8-17(15)28-20/h1-11H.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 405.46 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 4051083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).