6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one

C25H17BrNO2S+ — CID 25128313

IUPAC6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one
SMILESC[n+]1c(-c2ccc(/C=C/c3cc(=O)oc4ccc(Br)cc34)cc2)sc2ccccc21
InChIInChI=1S/C25H17BrNO2S/c1-27-21-4-2-3-5-23(21)30-25(27)17-9-6-16(7-10-17)8-11-18-14-24(28)29-22-13-12-19(26)15-20(18)22/h2-15H,1H3/q+1/b11-8+
InChIKeyZYGZIUPEVPVWJA-DHZHZOJOSA-N
MW475.39 g/mol
LogP6.43
Rot. Bonds3

About 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one

6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one (PubChem CID 25128313) has the molecular formula C25H17BrNO2S+ and a molecular weight of 475.39 g/mol. Its IUPAC name is 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one
PubChem CID25128313
Molecular FormulaC25H17BrNO2S+
Molecular Weight475.39 g/mol
Exact Mass474.02
IUPAC Name6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one
SMILESC[n+]1c(-c2ccc(/C=C/c3cc(=O)oc4ccc(Br)cc34)cc2)sc2ccccc21
InChIInChI=1S/C25H17BrNO2S/c1-27-21-4-2-3-5-23(21)30-25(27)17-9-6-16(7-10-17)8-11-18-14-24(28)29-22-13-12-19(26)15-20(18)22/h2-15H,1H3/q+1/b11-8+
InChIKeyZYGZIUPEVPVWJA-DHZHZOJOSA-N
XLogP6.43
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one with MolForge

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Related Compounds

3-benzoyl-6-bromo-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164686713
6-bromo-3-(4-methoxybenzoyl)-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164686714
2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate
CID 10746606
[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
CID 91605993
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
4-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methylchromen-2-one
CID 15092135
2-(8-bromodibenzothiophen-2-yl)dibenzofuran
CID 146301047
2-[2-(4-bromophenyl)ethenyl]chromen-4-one
CID 77393330
7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 123890842
3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
CID 164517986
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one?
The IUPAC name of 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one (CID 25128313) is 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one.
What is the SMILES notation for 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one?
The canonical SMILES for 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one is C[n+]1c(-c2ccc(/C=C/c3cc(=O)oc4ccc(Br)cc34)cc2)sc2ccccc21.
What is the InChIKey of 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one?
The InChIKey is ZYGZIUPEVPVWJA-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H17BrNO2S/c1-27-21-4-2-3-5-23(21)30-25(27)17-9-6-16(7-10-17)8-11-18-14-24(28)29-22-13-12-19(26)15-20(18)22/h2-15H,1H3/q+1/b11-8+.
What are the key properties of 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one?
6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one has a molecular weight of 475.39 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(E)-2-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one is sourced from PubChem (CID 25128313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).