2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole

C24H24N2OS2 — CID 20944735

IUPAC2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
SMILESCCCCOc1ccc(-c2csc(-c3nc(-c4ccc(C)cc4)c(C)s3)n2)cc1
InChIInChI=1S/C24H24N2OS2/c1-4-5-14-27-20-12-10-18(11-13-20)21-15-28-23(25-21)24-26-22(17(3)29-24)19-8-6-16(2)7-9-19/h6-13,15H,4-5,14H2,1-3H3
InChIKeyHSWDEGARVAEMJH-UHFFFAOYSA-N
MW420.60 g/mol
LogP7.40
Rot. Bonds7

About 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole

2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 20944735) has the molecular formula C24H24N2OS2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
PubChem CID20944735
Molecular FormulaC24H24N2OS2
Molecular Weight420.60 g/mol
Exact Mass420.13
IUPAC Name2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
SMILESCCCCOc1ccc(-c2csc(-c3nc(-c4ccc(C)cc4)c(C)s3)n2)cc1
InChIInChI=1S/C24H24N2OS2/c1-4-5-14-27-20-12-10-18(11-13-20)21-15-28-23(25-21)24-26-22(17(3)29-24)19-8-6-16(2)7-9-19/h6-13,15H,4-5,14H2,1-3H3
InChIKeyHSWDEGARVAEMJH-UHFFFAOYSA-N
XLogP7.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole (CID 20944735) is 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole is CCCCOc1ccc(-c2csc(-c3nc(-c4ccc(C)cc4)c(C)s3)n2)cc1.
What is the InChIKey of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is HSWDEGARVAEMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS2/c1-4-5-14-27-20-12-10-18(11-13-20)21-15-28-23(25-21)24-26-22(17(3)29-24)19-8-6-16(2)7-9-19/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole?
2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 420.60 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 20944735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).