6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole

C21H17N3O2S — CID 167910512

IUPAC6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(/C=C/c3cnc(-c4ccccc4OC)nc3)sc2c1
InChIInChI=1S/C21H17N3O2S/c1-25-15-8-9-17-19(11-15)27-20(24-17)10-7-14-12-22-21(23-13-14)16-5-3-4-6-18(16)26-2/h3-13H,1-2H3/b10-7+
InChIKeyYMXAJLMBMLKMSO-JXMROGBWSA-N
MW375.45 g/mol
LogP4.94
Rot. Bonds5

About 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole

6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole (PubChem CID 167910512) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole
PubChem CID167910512
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole
SMILESCOc1ccc2nc(/C=C/c3cnc(-c4ccccc4OC)nc3)sc2c1
InChIInChI=1S/C21H17N3O2S/c1-25-15-8-9-17-19(11-15)27-20(24-17)10-7-14-12-22-21(23-13-14)16-5-3-4-6-18(16)26-2/h3-13H,1-2H3/b10-7+
InChIKeyYMXAJLMBMLKMSO-JXMROGBWSA-N
XLogP4.94
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448034
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
2-[2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 75855054
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
2-(4-bromobut-1-enyl)-6-methoxy-1,3-benzothiazole
CID 170498190
3-chloro-5-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135750005
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
6-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 162679686

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole (CID 167910512) is 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole is COc1ccc2nc(/C=C/c3cnc(-c4ccccc4OC)nc3)sc2c1.
What is the InChIKey of 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole?
The InChIKey is YMXAJLMBMLKMSO-JXMROGBWSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-25-15-8-9-17-19(11-15)27-20(24-17)10-7-14-12-22-21(23-13-14)16-5-3-4-6-18(16)26-2/h3-13H,1-2H3/b10-7+.
What are the key properties of 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole?
6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole has a molecular weight of 375.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(E)-2-[2-(2-methoxyphenyl)pyrimidin-5-yl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 167910512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).