2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole

C18H14FN3O2S — CID 58763122

IUPAC2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole
SMILESCOc1c(-c2nnc(Cc3ccc(F)cc3)o2)ccc2sc(C)nc12
InChIInChI=1S/C18H14FN3O2S/c1-10-20-16-14(25-10)8-7-13(17(16)23-2)18-22-21-15(24-18)9-11-3-5-12(19)6-4-11/h3-8H,9H2,1-2H3
InChIKeySQKOGVNIUYVNHO-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.39
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole

2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole (PubChem CID 58763122) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole
PubChem CID58763122
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole
SMILESCOc1c(-c2nnc(Cc3ccc(F)cc3)o2)ccc2sc(C)nc12
InChIInChI=1S/C18H14FN3O2S/c1-10-20-16-14(25-10)8-7-13(17(16)23-2)18-22-21-15(24-18)9-11-3-5-12(19)6-4-11/h3-8H,9H2,1-2H3
InChIKeySQKOGVNIUYVNHO-UHFFFAOYSA-N
XLogP4.39
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole (CID 58763122) is 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole is COc1c(-c2nnc(Cc3ccc(F)cc3)o2)ccc2sc(C)nc12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole?
The InChIKey is SQKOGVNIUYVNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-10-20-16-14(25-10)8-7-13(17(16)23-2)18-22-21-15(24-18)9-11-3-5-12(19)6-4-11/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole?
2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole has a molecular weight of 355.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-(4-methoxy-2-methyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 58763122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).