2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole

C13H8N2O2S2 — CID 52683191

IUPAC2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)cs1
InChIInChI=1S/C13H8N2O2S2/c16-15(17)13-7-9(8-18-13)5-6-12-14-10-3-1-2-4-11(10)19-12/h1-8H/b6-5+
InChIKeyAHJGSTNBLIYKGF-AATRIKPKSA-N
MW288.35 g/mol
LogP4.44
Rot. Bonds3

About 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole (PubChem CID 52683191) has the molecular formula C13H8N2O2S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole
PubChem CID52683191
Molecular FormulaC13H8N2O2S2
Molecular Weight288.35 g/mol
Exact Mass288.00
IUPAC Name2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)cs1
InChIInChI=1S/C13H8N2O2S2/c16-15(17)13-7-9(8-18-13)5-6-12-14-10-3-1-2-4-11(10)19-12/h1-8H/b6-5+
InChIKeyAHJGSTNBLIYKGF-AATRIKPKSA-N
XLogP4.44
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 8860702
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine
CID 6184620
2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole
CID 71885513
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727
5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole (CID 52683191) is 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole is O=[N+]([O-])c1cc(/C=C/c2nc3ccccc3s2)cs1.
What is the InChIKey of 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is AHJGSTNBLIYKGF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H8N2O2S2/c16-15(17)13-7-9(8-18-13)5-6-12-14-10-3-1-2-4-11(10)19-12/h1-8H/b6-5+.
What are the key properties of 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 288.35 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 52683191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).