2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole

C21H20ClNO2S — CID 4966630

IUPAC2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCCOc1cc(C=Cc2nc(-c3ccc(C)cc3)cs2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClNO2S/c1-4-25-19-12-15(11-17(22)21(19)24-3)7-10-20-23-18(13-26-20)16-8-5-14(2)6-9-16/h5-13H,4H2,1-3H3
InChIKeyDBWRCXNFRNYZJV-UHFFFAOYSA-N
MW385.92 g/mol
LogP6.35
Rot. Bonds6

About 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole

2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 4966630) has the molecular formula C21H20ClNO2S and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole
PubChem CID4966630
Molecular FormulaC21H20ClNO2S
Molecular Weight385.92 g/mol
Exact Mass385.09
IUPAC Name2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCCOc1cc(C=Cc2nc(-c3ccc(C)cc3)cs2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClNO2S/c1-4-25-19-12-15(11-17(22)21(19)24-3)7-10-20-23-18(13-26-20)16-8-5-14(2)6-9-16/h5-13H,4H2,1-3H3
InChIKeyDBWRCXNFRNYZJV-UHFFFAOYSA-N
XLogP6.35
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Chlorophenoxy)methyl]-4-(3-fluorophenyl)-1,3-thiazole
CID 2742493
(2E)-2-[4-(3,4-Dichlorophenyl)-1,3-thiazol-2-YL]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 5980465
N-[[3-chloro-5-methoxy-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 122194058
4-[2-[(2-Chlorophenoxy)methyl]-1,3-thiazol-4-yl]benzonitrile
CID 2742489
2-[(2-chlorophenoxy)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 2742482
2-[3-(5-Ethyl-2-methoxyphenoxy)propyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 57792439
2-[3-(2-Chlorophenoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole
CID 141179286
4-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-2-(4-fluorophenyl)-1,3-thiazole
CID 152065616
4-[4-[2-(3,4-Dimethoxyphenyl)ethenyl]phenyl]-2-(4-fluorophenyl)-1,3-thiazole
CID 152065617
4-[2-Chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 157469241
4-(4-Chlorophenyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 735724
3-(4-Allyloxy-3-methoxyphenyl)-2-[4-(4-tolyl)-thiazol-2-yl]acrylonitrile
CID 3151884

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole (CID 4966630) is 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole is CCOc1cc(C=Cc2nc(-c3ccc(C)cc3)cs2)cc(Cl)c1OC.
What is the InChIKey of 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is DBWRCXNFRNYZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2S/c1-4-25-19-12-15(11-17(22)21(19)24-3)7-10-20-23-18(13-26-20)16-8-5-14(2)6-9-16/h5-13H,4H2,1-3H3.
What are the key properties of 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 385.92 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-5-ethoxy-4-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 4966630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).