2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol

C18H16BrNO2S — CID 135752315

IUPAC2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
SMILESCOc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)cc(Br)c1O
InChIInChI=1S/C18H16BrNO2S/c1-10-6-14-16(7-11(10)2)23-17(20-14)5-4-12-8-13(19)18(21)15(9-12)22-3/h4-9,21H,1-3H3/b5-4+
InChIKeyRRYLZKCVTIOTRF-SNAWJCMRSA-N
MW390.30 g/mol
LogP5.56
Rot. Bonds3

About 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol

2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol (PubChem CID 135752315) has the molecular formula C18H16BrNO2S and a molecular weight of 390.30 g/mol. Its IUPAC name is 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
PubChem CID135752315
Molecular FormulaC18H16BrNO2S
Molecular Weight390.30 g/mol
Exact Mass389.01
IUPAC Name2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
SMILESCOc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)cc(Br)c1O
InChIInChI=1S/C18H16BrNO2S/c1-10-6-14-16(7-11(10)2)23-17(20-14)5-4-12-8-13(19)18(21)15(9-12)22-3/h4-9,21H,1-3H3/b5-4+
InChIKeyRRYLZKCVTIOTRF-SNAWJCMRSA-N
XLogP5.56
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.30
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol (CID 135752315) is 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol is COc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol?
The InChIKey is RRYLZKCVTIOTRF-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H16BrNO2S/c1-10-6-14-16(7-11(10)2)23-17(20-14)5-4-12-8-13(19)18(21)15(9-12)22-3/h4-9,21H,1-3H3/b5-4+.
What are the key properties of 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol?
2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol has a molecular weight of 390.30 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol is sourced from PubChem (CID 135752315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).