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

C23H21ClN2OS2 — CID 46339240

IUPAC2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole
SMILESCCCCOc1ccc(-c2csc(-c3nc(-c4ccc(Cl)cc4)c(C)s3)n2)cc1
InChIInChI=1S/C23H21ClN2OS2/c1-3-4-13-27-19-11-7-16(8-12-19)20-14-28-22(25-20)23-26-21(15(2)29-23)17-5-9-18(24)10-6-17/h5-12,14H,3-4,13H2,1-2H3
InChIKeyHLHPSLIZRYLVNC-UHFFFAOYSA-N
MW441.02 g/mol
LogP7.74
Rot. Bonds7

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

2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole (PubChem CID 46339240) has the molecular formula C23H21ClN2OS2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole
PubChem CID46339240
Molecular FormulaC23H21ClN2OS2
Molecular Weight441.02 g/mol
Exact Mass440.08
IUPAC Name2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole
SMILESCCCCOc1ccc(-c2csc(-c3nc(-c4ccc(Cl)cc4)c(C)s3)n2)cc1
InChIInChI=1S/C23H21ClN2OS2/c1-3-4-13-27-19-11-7-16(8-12-19)20-14-28-22(25-20)23-26-21(15(2)29-23)17-5-9-18(24)10-6-17/h5-12,14H,3-4,13H2,1-2H3
InChIKeyHLHPSLIZRYLVNC-UHFFFAOYSA-N
XLogP7.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 57.74
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]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole?
The IUPAC name of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole (CID 46339240) is 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole is CCCCOc1ccc(-c2csc(-c3nc(-c4ccc(Cl)cc4)c(C)s3)n2)cc1.
What is the InChIKey of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole?
The InChIKey is HLHPSLIZRYLVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2OS2/c1-3-4-13-27-19-11-7-16(8-12-19)20-14-28-22(25-20)23-26-21(15(2)29-23)17-5-9-18(24)10-6-17/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole?
2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole has a molecular weight of 441.02 g/mol, XLogP of 7.74, 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]-4-(4-chlorophenyl)-5-methyl-1,3-thiazole is sourced from PubChem (CID 46339240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).