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

C22H16N2O2S — CID 58342056

IUPAC6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)cc3)sc2c1
InChIInChI=1S/C22H16N2O2S/c1-15-2-13-20-21(14-15)27-22(23-20)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)24(25)26/h2-14H,1H3/b4-3+
InChIKeyAJKCZKMCIMZWFI-ONEGZZNKSA-N
MW372.45 g/mol
LogP6.35
Rot. Bonds4

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

6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole (PubChem CID 58342056) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
PubChem CID58342056
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)cc3)sc2c1
InChIInChI=1S/C22H16N2O2S/c1-15-2-13-20-21(14-15)27-22(23-20)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)24(25)26/h2-14H,1H3/b4-3+
InChIKeyAJKCZKMCIMZWFI-ONEGZZNKSA-N
XLogP6.35
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate
CID 58342191
N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
CID 25212461
6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 67237007
3-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 67238148
3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 58342006
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
CID 58342169
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299
4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline
CID 166934701
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine
CID 2197901
6-fluoro-2-(3-methyl-5-nitrophenyl)-1,3-benzothiazole
CID 155931260

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole (CID 58342056) is 6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole is Cc1ccc2nc(-c3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)cc3)sc2c1.
What is the InChIKey of 6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole?
The InChIKey is AJKCZKMCIMZWFI-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H16N2O2S/c1-15-2-13-20-21(14-15)27-22(23-20)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)24(25)26/h2-14H,1H3/b4-3+.
What are the key properties of 6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole?
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole has a molecular weight of 372.45 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58342056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).