2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole

C28H22N2OS — CID 118324012

IUPAC2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole
SMILESCOc1ccc(C(c2ccc3nccc(/C=C/c4ccccc4)c3c2)c2nccs2)cc1
InChIInChI=1S/C28H22N2OS/c1-31-24-12-9-22(10-13-24)27(28-30-17-18-32-28)23-11-14-26-25(19-23)21(15-16-29-26)8-7-20-5-3-2-4-6-20/h2-19,27H,1H3/b8-7+
InChIKeyJEHXIKJUYGBUIV-BQYQJAHWSA-N
MW434.56 g/mol
LogP7.05
Rot. Bonds6

About 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole

2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole (PubChem CID 118324012) has the molecular formula C28H22N2OS and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole
PubChem CID118324012
Molecular FormulaC28H22N2OS
Molecular Weight434.56 g/mol
Exact Mass434.15
IUPAC Name2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole
SMILESCOc1ccc(C(c2ccc3nccc(/C=C/c4ccccc4)c3c2)c2nccs2)cc1
InChIInChI=1S/C28H22N2OS/c1-31-24-12-9-22(10-13-24)27(28-30-17-18-32-28)23-11-14-26-25(19-23)21(15-16-29-26)8-7-20-5-3-2-4-6-20/h2-19,27H,1H3/b8-7+
InChIKeyJEHXIKJUYGBUIV-BQYQJAHWSA-N
XLogP7.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole (CID 118324012) is 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole is COc1ccc(C(c2ccc3nccc(/C=C/c4ccccc4)c3c2)c2nccs2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole?
The InChIKey is JEHXIKJUYGBUIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H22N2OS/c1-31-24-12-9-22(10-13-24)27(28-30-17-18-32-28)23-11-14-26-25(19-23)21(15-16-29-26)8-7-20-5-3-2-4-6-20/h2-19,27H,1H3/b8-7+.
What are the key properties of 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole?
2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole has a molecular weight of 434.56 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-[4-[(E)-2-phenylethenyl]quinolin-6-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 118324012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).