2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole

C21H17NO2S — CID 7966840

IUPAC2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
SMILESCOc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(OC)c1
InChIInChI=1S/C21H17NO2S/c1-23-16-11-14(12-17(13-16)24-2)7-10-20-22-21-18-6-4-3-5-15(18)8-9-19(21)25-20/h3-13H,1-2H3/b10-7+
InChIKeyRDNJGNOAAIOPCE-JXMROGBWSA-N
MW347.44 g/mol
LogP5.64
Rot. Bonds4

About 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole

2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole (PubChem CID 7966840) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
PubChem CID7966840
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
SMILESCOc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(OC)c1
InChIInChI=1S/C21H17NO2S/c1-23-16-11-14(12-17(13-16)24-2)7-10-20-22-21-18-6-4-3-5-15(18)8-9-19(21)25-20/h3-13H,1-2H3/b10-7+
InChIKeyRDNJGNOAAIOPCE-JXMROGBWSA-N
XLogP5.64
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Z)-2-(4-methoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 92933975
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol
CID 135593938
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol
CID 135591315
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol
CID 135763603
2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 4238915
2-[(E)-2-(3,4-dichlorophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966822
2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
CID 3940763
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole
CID 3403870
2-(2-benzo[e][1,3]benzothiazol-2-ylethenyl)benzo[g][1,3]benzothiazole
CID 58659825
2-[2-(2,6-dichlorophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 3969786
2-[(E)-2-(4-ethyl-3-nitrophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966836
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]naphthalene
CID 44563763

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole (CID 7966840) is 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole is COc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(OC)c1.
What is the InChIKey of 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole?
The InChIKey is RDNJGNOAAIOPCE-JXMROGBWSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-23-16-11-14(12-17(13-16)24-2)7-10-20-22-21-18-6-4-3-5-15(18)8-9-19(21)25-20/h3-13H,1-2H3/b10-7+.
What are the key properties of 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole?
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole has a molecular weight of 347.44 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 7966840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).