2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole

C16H11N3O4S — CID 8861224

IUPAC2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESCc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O4S/c1-10-2-3-11(8-14(10)19(22)23)4-7-16-17-13-6-5-12(18(20)21)9-15(13)24-16/h2-9H,1H3/b7-4+
InChIKeyLIOKDSAMFGKICU-QPJJXVBHSA-N
MW341.35 g/mol
LogP4.59
Rot. Bonds4

About 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole

2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole (PubChem CID 8861224) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
PubChem CID8861224
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
SMILESCc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O4S/c1-10-2-3-11(8-14(10)19(22)23)4-7-16-17-13-6-5-12(18(20)21)9-15(13)24-16/h2-9H,1H3/b7-4+
InChIKeyLIOKDSAMFGKICU-QPJJXVBHSA-N
XLogP4.59
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 6183542
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
CID 8685617
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5031729
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline
CID 3999104
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole (CID 8861224) is 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole is Cc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole?
The InChIKey is LIOKDSAMFGKICU-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11N3O4S/c1-10-2-3-11(8-14(10)19(22)23)4-7-16-17-13-6-5-12(18(20)21)9-15(13)24-16/h2-9H,1H3/b7-4+.
What are the key properties of 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole?
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole has a molecular weight of 341.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 8861224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).