5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole

C22H16N2O2S — CID 88927246

IUPAC5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc2sc(-c3ccc(/C=C/c4ccc(N=O)cc4)cc3)nc2c1
InChIInChI=1S/C22H16N2O2S/c1-26-19-12-13-21-20(14-19)23-22(27-21)17-8-4-15(5-9-17)2-3-16-6-10-18(24-25)11-7-16/h2-14H,1H3/b3-2+
InChIKeyKDXBXMMZZBDDJV-NSCUHMNNSA-N
MW372.45 g/mol
LogP6.54
Rot. Bonds5

About 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole

5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole (PubChem CID 88927246) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole
PubChem CID88927246
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole
SMILESCOc1ccc2sc(-c3ccc(/C=C/c4ccc(N=O)cc4)cc3)nc2c1
InChIInChI=1S/C22H16N2O2S/c1-26-19-12-13-21-20(14-19)23-22(27-21)17-8-4-15(5-9-17)2-3-16-6-10-18(24-25)11-7-16/h2-14H,1H3/b3-2+
InChIKeyKDXBXMMZZBDDJV-NSCUHMNNSA-N
XLogP6.54
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(4-methoxyphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 58983612
[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]methanamine
CID 170352699
2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide
CID 88927311
6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 67237007
5-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxylic acid
CID 134434727
5-methoxy-2-[5-(5-methoxy-1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 86116798
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde
CID 122424122
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
1-(4-chlorophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine
CID 5085186
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]formamide
CID 57381913

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole (CID 88927246) is 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole is COc1ccc2sc(-c3ccc(/C=C/c4ccc(N=O)cc4)cc3)nc2c1.
What is the InChIKey of 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole?
The InChIKey is KDXBXMMZZBDDJV-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H16N2O2S/c1-26-19-12-13-21-20(14-19)23-22(27-21)17-8-4-15(5-9-17)2-3-16-6-10-18(24-25)11-7-16/h2-14H,1H3/b3-2+.
What are the key properties of 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole?
5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole has a molecular weight of 372.45 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-[(E)-2-(4-nitrosophenyl)ethenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 88927246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).