5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole

C17H19F2NO2S — CID 58127960

IUPAC5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole
SMILESCc1cccc(-c2nc(COC3CCCCO3)c(C(F)F)s2)c1
InChIInChI=1S/C17H19F2NO2S/c1-11-5-4-6-12(9-11)17-20-13(15(23-17)16(18)19)10-22-14-7-2-3-8-21-14/h4-6,9,14,16H,2-3,7-8,10H2,1H3
InChIKeyPCPAGIQPURNVHL-UHFFFAOYSA-N
MW339.41 g/mol
LogP5.10
Rot. Bonds5

About 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole

5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole (PubChem CID 58127960) has the molecular formula C17H19F2NO2S and a molecular weight of 339.41 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole
PubChem CID58127960
Molecular FormulaC17H19F2NO2S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole
SMILESCc1cccc(-c2nc(COC3CCCCO3)c(C(F)F)s2)c1
InChIInChI=1S/C17H19F2NO2S/c1-11-5-4-6-12(9-11)17-20-13(15(23-17)16(18)19)10-22-14-7-2-3-8-21-14/h4-6,9,14,16H,2-3,7-8,10H2,1H3
InChIKeyPCPAGIQPURNVHL-UHFFFAOYSA-N
XLogP5.10
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole?
The IUPAC name of 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole (CID 58127960) is 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole.
What is the SMILES notation for 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole?
The canonical SMILES for 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole is Cc1cccc(-c2nc(COC3CCCCO3)c(C(F)F)s2)c1.
What is the InChIKey of 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole?
The InChIKey is PCPAGIQPURNVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO2S/c1-11-5-4-6-12(9-11)17-20-13(15(23-17)16(18)19)10-22-14-7-2-3-8-21-14/h4-6,9,14,16H,2-3,7-8,10H2,1H3.
What are the key properties of 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole?
5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole has a molecular weight of 339.41 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(3-methylphenyl)-4-(oxan-2-yloxymethyl)-1,3-thiazole is sourced from PubChem (CID 58127960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).