2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole

C20H21NOS — CID 71450752

IUPAC2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(-c3cccc(OC)c3)cs2)cc1
InChIInChI=1S/C20H21NOS/c1-3-4-6-15-9-11-16(12-10-15)20-21-19(14-23-20)17-7-5-8-18(13-17)22-2/h5,7-14H,3-4,6H2,1-2H3
InChIKeyNDEPJVUAGRBJGL-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.83
Rot. Bonds6

About 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole

2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 71450752) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole
PubChem CID71450752
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(-c3cccc(OC)c3)cs2)cc1
InChIInChI=1S/C20H21NOS/c1-3-4-6-15-9-11-16(12-10-15)20-21-19(14-23-20)17-7-5-8-18(13-17)22-2/h5,7-14H,3-4,6H2,1-2H3
InChIKeyNDEPJVUAGRBJGL-UHFFFAOYSA-N
XLogP5.83
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole (CID 71450752) is 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole is CCCCc1ccc(-c2nc(-c3cccc(OC)c3)cs2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is NDEPJVUAGRBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-3-4-6-15-9-11-16(12-10-15)20-21-19(14-23-20)17-7-5-8-18(13-17)22-2/h5,7-14H,3-4,6H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole?
2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 323.46 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-4-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 71450752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).