1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium

C19H17FN3OS+ — CID 8803360

IUPAC1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium
SMILESC[NH+](Cc1ncc(-c2ccc(F)cc2)o1)Cc1nc2ccccc2s1
InChIInChI=1S/C19H16FN3OS/c1-23(12-19-22-15-4-2-3-5-17(15)25-19)11-18-21-10-16(24-18)13-6-8-14(20)9-7-13/h2-10H,11-12H2,1H3/p+1
InChIKeyITZXTCYASFHZLN-UHFFFAOYSA-O
MW354.43 g/mol
LogP3.31
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium (PubChem CID 8803360) has the molecular formula C19H17FN3OS+ and a molecular weight of 354.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium
PubChem CID8803360
Molecular FormulaC19H17FN3OS+
Molecular Weight354.43 g/mol
Exact Mass354.11
IUPAC Name1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium
SMILESC[NH+](Cc1ncc(-c2ccc(F)cc2)o1)Cc1nc2ccccc2s1
InChIInChI=1S/C19H16FN3OS/c1-23(12-19-22-15-4-2-3-5-17(15)25-19)11-18-21-10-16(24-18)13-6-8-14(20)9-7-13/h2-10H,11-12H2,1H3/p+1
InChIKeyITZXTCYASFHZLN-UHFFFAOYSA-O
XLogP3.31
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium (CID 8803360) is 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium is C[NH+](Cc1ncc(-c2ccc(F)cc2)o1)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium?
The InChIKey is ITZXTCYASFHZLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16FN3OS/c1-23(12-19-22-15-4-2-3-5-17(15)25-19)11-18-21-10-16(24-18)13-6-8-14(20)9-7-13/h2-10H,11-12H2,1H3/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium has a molecular weight of 354.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-methylazanium is sourced from PubChem (CID 8803360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).