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

C22H16N2O3S — CID 67237007

IUPAC6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(/C=C/c4cccc([N+](=O)[O-])c4)cc3)sc2c1
InChIInChI=1S/C22H16N2O3S/c1-27-19-11-12-20-21(14-19)28-22(23-20)17-9-7-15(8-10-17)5-6-16-3-2-4-18(13-16)24(25)26/h2-14H,1H3/b6-5+
InChIKeyVOONOAJBYVDZTC-AATRIKPKSA-N
MW388.45 g/mol
LogP6.05
Rot. Bonds5

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

6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole (PubChem CID 67237007) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
PubChem CID67237007
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Name6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(/C=C/c4cccc([N+](=O)[O-])c4)cc3)sc2c1
InChIInChI=1S/C22H16N2O3S/c1-27-19-11-12-20-21(14-19)28-22(23-20)17-9-7-15(8-10-17)5-6-16-3-2-4-18(13-16)24(25)26/h2-14H,1H3/b6-5+
InChIKeyVOONOAJBYVDZTC-AATRIKPKSA-N
XLogP6.05
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 56.05
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide
CID 88927311
(E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 44945130
2-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]-5-(3,3,3-trifluoropropyl)aniline
CID 174730845
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
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
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962499

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole (CID 67237007) is 6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole is COc1ccc2nc(-c3ccc(/C=C/c4cccc([N+](=O)[O-])c4)cc3)sc2c1.
What is the InChIKey of 6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole?
The InChIKey is VOONOAJBYVDZTC-AATRIKPKSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-27-19-11-12-20-21(14-19)28-22(23-20)17-9-7-15(8-10-17)5-6-16-3-2-4-18(13-16)24(25)26/h2-14H,1H3/b6-5+.
What are the key properties of 6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole?
6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole has a molecular weight of 388.45 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 67237007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).