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

C21H20ClNO2S — CID 4969699

IUPAC2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCCOc1c(Cl)cc(C=Cc2nc(-c3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C21H20ClNO2S/c1-4-25-21-17(22)11-15(12-19(21)24-3)7-10-20-23-18(13-26-20)16-8-5-14(2)6-9-16/h5-13H,4H2,1-3H3
InChIKeyKEMYIEKUFXBQDQ-UHFFFAOYSA-N
MW385.92 g/mol
LogP6.35
Rot. Bonds6

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

2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 4969699) has the molecular formula C21H20ClNO2S and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole
PubChem CID4969699
Molecular FormulaC21H20ClNO2S
Molecular Weight385.92 g/mol
Exact Mass385.09
IUPAC Name2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCCOc1c(Cl)cc(C=Cc2nc(-c3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C21H20ClNO2S/c1-4-25-21-17(22)11-15(12-19(21)24-3)7-10-20-23-18(13-26-20)16-8-5-14(2)6-9-16/h5-13H,4H2,1-3H3
InChIKeyKEMYIEKUFXBQDQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole (CID 4969699) is 2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole is CCOc1c(Cl)cc(C=Cc2nc(-c3ccc(C)cc3)cs2)cc1OC.
What is the InChIKey of 2-[2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is KEMYIEKUFXBQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2S/c1-4-25-21-17(22)11-15(12-19(21)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-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole?
2-[2-(3-chloro-4-ethoxy-5-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-4-ethoxy-5-methoxyphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 4969699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).