5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole

C19H12Cl2F3NOS — CID 71469061

IUPAC5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2c1
InChIInChI=1S/C19H12Cl2F3NOS/c1-10-2-3-16-11(4-10)5-17(27-16)15-9-18(26-25-15,19(22,23)24)12-6-13(20)8-14(21)7-12/h2-8H,9H2,1H3
InChIKeyPQELBAMFDYPKGV-UHFFFAOYSA-N
MW430.28 g/mol
LogP7.10
Rot. Bonds2

About 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole

5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 71469061) has the molecular formula C19H12Cl2F3NOS and a molecular weight of 430.28 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID71469061
Molecular FormulaC19H12Cl2F3NOS
Molecular Weight430.28 g/mol
Exact Mass429.00
IUPAC Name5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2c1
InChIInChI=1S/C19H12Cl2F3NOS/c1-10-2-3-16-11(4-10)5-17(27-16)15-9-18(26-25-15,19(22,23)24)12-6-13(20)8-14(21)7-12/h2-8H,9H2,1H3
InChIKeyPQELBAMFDYPKGV-UHFFFAOYSA-N
XLogP7.10
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.28
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 71469061) is 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1ccc2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2c1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is PQELBAMFDYPKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NOS/c1-10-2-3-16-11(4-10)5-17(27-16)15-9-18(26-25-15,19(22,23)24)12-6-13(20)8-14(21)7-12/h2-8H,9H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 430.28 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(5-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 71469061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).