4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol

C21H17NO3S — CID 135593938

IUPAC4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(OC)c1O
InChIInChI=1S/C21H17NO3S/c1-24-16-11-13(12-17(25-2)21(16)23)7-10-19-22-20-15-6-4-3-5-14(15)8-9-18(20)26-19/h3-12,23H,1-2H3/b10-7+
InChIKeyKGVDBVSODLNACN-JXMROGBWSA-N
MW363.44 g/mol
LogP5.34
Rot. Bonds4

About 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol

4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol (PubChem CID 135593938) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol
PubChem CID135593938
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(OC)c1O
InChIInChI=1S/C21H17NO3S/c1-24-16-11-13(12-17(25-2)21(16)23)7-10-19-22-20-15-6-4-3-5-14(15)8-9-18(20)26-19/h3-12,23H,1-2H3/b10-7+
InChIKeyKGVDBVSODLNACN-JXMROGBWSA-N
XLogP5.34
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol
CID 135763603
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethylphenol
CID 135591315
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966840
2-[(Z)-2-(4-methoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 92933975
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-[(E)-2-(3,4-dichlorophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966822
2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 4238915
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol (CID 135593938) is 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol is COc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(OC)c1O.
What is the InChIKey of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol?
The InChIKey is KGVDBVSODLNACN-JXMROGBWSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-24-16-11-13(12-17(25-2)21(16)23)7-10-19-22-20-15-6-4-3-5-14(15)8-9-18(20)26-19/h3-12,23H,1-2H3/b10-7+.
What are the key properties of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol?
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol has a molecular weight of 363.44 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 135593938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).