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

C25H21Cl2NO2S — CID 4588311

IUPAC2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCOc1cc(C=Cc2nc3cc(C)c(C)cc3s2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2NO2S/c1-15-10-21-24(11-16(15)2)31-25(28-21)9-5-17-4-8-22(23(12-17)29-3)30-14-18-6-7-19(26)13-20(18)27/h4-13H,14H2,1-3H3
InChIKeyKKUKRSXMKFLRAH-UHFFFAOYSA-N
MW470.42 g/mol
LogP7.98
Rot. Bonds6

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

2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole (PubChem CID 4588311) has the molecular formula C25H21Cl2NO2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
PubChem CID4588311
Molecular FormulaC25H21Cl2NO2S
Molecular Weight470.42 g/mol
Exact Mass469.07
IUPAC Name2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCOc1cc(C=Cc2nc3cc(C)c(C)cc3s2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2NO2S/c1-15-10-21-24(11-16(15)2)31-25(28-21)9-5-17-4-8-22(23(12-17)29-3)30-14-18-6-7-19(26)13-20(18)27/h4-13H,14H2,1-3H3
InChIKeyKKUKRSXMKFLRAH-UHFFFAOYSA-N
XLogP7.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole with MolForge

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Related Compounds

2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-nitro-1,3-benzothiazole
CID 3972990
2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062
1-[(2,4-dichlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroethenyl]benzene
CID 23774722
[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazine
CID 78678912
2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole
CID 6183544
4-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 3937611
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618550
3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
4-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110506064
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxyaniline
CID 110508899
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 6183542

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole (CID 4588311) is 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole is COc1cc(C=Cc2nc3cc(C)c(C)cc3s2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The InChIKey is KKUKRSXMKFLRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO2S/c1-15-10-21-24(11-16(15)2)31-25(28-21)9-5-17-4-8-22(23(12-17)29-3)30-14-18-6-7-19(26)13-20(18)27/h4-13H,14H2,1-3H3.
What are the key properties of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole?
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole has a molecular weight of 470.42 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 4588311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).