3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium

C16H13N2O2S+ — CID 5473528

IUPAC3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1c(/C=C/c2cccc([N+](=O)[O-])c2)sc2ccccc21
InChIInChI=1S/C16H13N2O2S/c1-17-14-7-2-3-8-15(14)21-16(17)10-9-12-5-4-6-13(11-12)18(19)20/h2-11H,1H3/q+1/b10-9+
InChIKeyMEMPPCGVAMKFNC-MDZDMXLPSA-N
MW297.36 g/mol
LogP3.80
Rot. Bonds3

About 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium

3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium (PubChem CID 5473528) has the molecular formula C16H13N2O2S+ and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
PubChem CID5473528
Molecular FormulaC16H13N2O2S+
Molecular Weight297.36 g/mol
Exact Mass297.07
IUPAC Name3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1c(/C=C/c2cccc([N+](=O)[O-])c2)sc2ccccc21
InChIInChI=1S/C16H13N2O2S/c1-17-14-7-2-3-8-15(14)21-16(17)10-9-12-5-4-6-13(11-12)18(19)20/h2-11H,1H3/q+1/b10-9+
InChIKeyMEMPPCGVAMKFNC-MDZDMXLPSA-N
XLogP3.80
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
CID 54157738
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
5-fluoro-2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 54311018
1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]naphthalene
CID 100934830
1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium
CID 3711353
1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole
CID 10036726
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium (CID 5473528) is 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium is C[n+]1c(/C=C/c2cccc([N+](=O)[O-])c2)sc2ccccc21.
What is the InChIKey of 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium?
The InChIKey is MEMPPCGVAMKFNC-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13N2O2S/c1-17-14-7-2-3-8-15(14)21-16(17)10-9-12-5-4-6-13(11-12)18(19)20/h2-11H,1H3/q+1/b10-9+.
What are the key properties of 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium?
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium has a molecular weight of 297.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 5473528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).