2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole

C23H27NO2S — CID 3921708

IUPAC2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCOc1cc(C=Cc2nc3cc(C)c(C)cc3s2)ccc1OCCC(C)C
InChIInChI=1S/C23H27NO2S/c1-15(2)10-11-26-20-8-6-18(14-21(20)25-5)7-9-23-24-19-12-16(3)17(4)13-22(19)27-23/h6-9,12-15H,10-11H2,1-5H3
InChIKeyWUUNPCVPHMMHAH-UHFFFAOYSA-N
MW381.54 g/mol
LogP6.52
Rot. Bonds7

About 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole

2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole (PubChem CID 3921708) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
PubChem CID3921708
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Name2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCOc1cc(C=Cc2nc3cc(C)c(C)cc3s2)ccc1OCCC(C)C
InChIInChI=1S/C23H27NO2S/c1-15(2)10-11-26-20-8-6-18(14-21(20)25-5)7-9-23-24-19-12-16(3)17(4)13-22(19)27-23/h6-9,12-15H,10-11H2,1-5H3
InChIKeyWUUNPCVPHMMHAH-UHFFFAOYSA-N
XLogP6.52
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 6183540
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 4588311
2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062
2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
CID 135752315
3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
CID 8860981
[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221671
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3-methylbutan-1-amine
CID 76946866
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole (CID 3921708) is 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole is COc1cc(C=Cc2nc3cc(C)c(C)cc3s2)ccc1OCCC(C)C.
What is the InChIKey of 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The InChIKey is WUUNPCVPHMMHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2S/c1-15(2)10-11-26-20-8-6-18(14-21(20)25-5)7-9-23-24-19-12-16(3)17(4)13-22(19)27-23/h6-9,12-15H,10-11H2,1-5H3.
What are the key properties of 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole has a molecular weight of 381.54 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 3921708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).