5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

C20H22Cl2N2O2S — CID 515421

IUPAC5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3nc(C)c(C)s3)cc2Cl)on1
InChIInChI=1S/C20H22Cl2N2O2S/c1-12-9-16(26-24-12)7-5-4-6-8-25-19-17(21)10-15(11-18(19)22)20-23-13(2)14(3)27-20/h9-11H,4-8H2,1-3H3
InChIKeyBLJWTHZIFCIQJU-UHFFFAOYSA-N
MW425.38 g/mol
LogP6.82
Rot. Bonds8

About 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 515421) has the molecular formula C20H22Cl2N2O2S and a molecular weight of 425.38 g/mol. Its IUPAC name is 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID515421
Molecular FormulaC20H22Cl2N2O2S
Molecular Weight425.38 g/mol
Exact Mass424.08
IUPAC Name5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3nc(C)c(C)s3)cc2Cl)on1
InChIInChI=1S/C20H22Cl2N2O2S/c1-12-9-16(26-24-12)7-5-4-6-8-25-19-17(21)10-15(11-18(19)22)20-23-13(2)14(3)27-20/h9-11H,4-8H2,1-3H3
InChIKeyBLJWTHZIFCIQJU-UHFFFAOYSA-N
XLogP6.82
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 56.82
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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Related Compounds

Isoxazole, 5-[5-[4-(4,5-dimethyl-2-thiazolyl)phenoxy]pentyl]-3-methyl-
CID 5273093
3-(2,4-Dichlorophenyl)-5-methyl-4-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1,2-oxazole
CID 2745631
5-[5-[2,6-Dichloro-4-(5-methyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515424
5-[5-[2,6-Dichloro-4-(5-chloro-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515425
5-[5-[2,6-Dichloro-4-(6-methyl-2-pyridyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515435
5-[5-[2,6-Dichloro-4-(2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 10000800
5-[5-[2,6-Dichloro-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515430
5-[5-[2,6-Dichloro-4-(4,5-dimethyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 515422
3-Methyl-5-[7-[4-(2-methylthiazol-4-yl)phenoxy]heptyl]isoxazole
CID 6483426
Benzothiazole, 2-[3,5-dichloro-4-[[5-(3-methyl-5-isoxazolyl)pentyl]oxy]phenyl]-
CID 15954771
5-[2-[(3,5-Dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-3-phenyl-1,2-oxazole
CID 2745519
5-[5-(2,6-Dichloro-4-thiazol-2-yl-phenoxy)pentyl]-3-methyl-isoxazole
CID 15954772

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 515421) is 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3nc(C)c(C)s3)cc2Cl)on1.
What is the InChIKey of 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is BLJWTHZIFCIQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2S/c1-12-9-16(26-24-12)7-5-4-6-8-25-19-17(21)10-15(11-18(19)22)20-23-13(2)14(3)27-20/h9-11H,4-8H2,1-3H3.
What are the key properties of 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 425.38 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2,6-dichloro-4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).