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

C20H14ClNO2S — CID 135763603

IUPAC4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol
SMILESCOc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(Cl)c1O
InChIInChI=1S/C20H14ClNO2S/c1-24-16-11-12(10-15(21)20(16)23)6-9-18-22-19-14-5-3-2-4-13(14)7-8-17(19)25-18/h2-11,23H,1H3/b9-6+
InChIKeySVSSGBVKDAZXFG-RMKNXTFCSA-N
MW367.86 g/mol
LogP5.99
Rot. Bonds3

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

4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol (PubChem CID 135763603) has the molecular formula C20H14ClNO2S and a molecular weight of 367.86 g/mol. Its IUPAC name is 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol
PubChem CID135763603
Molecular FormulaC20H14ClNO2S
Molecular Weight367.86 g/mol
Exact Mass367.04
IUPAC Name4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol
SMILESCOc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(Cl)c1O
InChIInChI=1S/C20H14ClNO2S/c1-24-16-11-12(10-15(21)20(16)23)6-9-18-22-19-14-5-3-2-4-13(14)7-8-17(19)25-18/h2-11,23H,1H3/b9-6+
InChIKeySVSSGBVKDAZXFG-RMKNXTFCSA-N
XLogP5.99
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.86
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966840
2-[(E)-2-(3,4-dichlorophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 7966822
2-[(Z)-2-(4-methoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 92933975
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 135812088
2-[2-(2,6-dichlorophenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 3969786
2-[2-(4-phenoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 4238915
2-[2-[4-(difluoromethoxy)phenyl]ethenyl]benzo[e][1,3]benzothiazole
CID 3940763
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol?
The IUPAC name of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol (CID 135763603) is 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol?
The canonical SMILES for 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol is COc1cc(/C=C/c2nc3c(ccc4ccccc43)s2)cc(Cl)c1O.
What is the InChIKey of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol?
The InChIKey is SVSSGBVKDAZXFG-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H14ClNO2S/c1-24-16-11-12(10-15(21)20(16)23)6-9-18-22-19-14-5-3-2-4-13(14)7-8-17(19)25-18/h2-11,23H,1H3/b9-6+.
What are the key properties of 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol?
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol has a molecular weight of 367.86 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol is sourced from PubChem (CID 135763603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).