1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea

C21H20FN4O2S+ — CID 142079966

IUPAC1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1nc2ccc(Oc3ccc(F)cc3)cc2s1)NC1CC23C[NH+]2CCC13
InChIInChI=1S/C21H19FN4O2S/c22-12-1-3-13(4-2-12)28-14-5-6-16-18(9-14)29-20(24-16)25-19(27)23-17-10-21-11-26(21)8-7-15(17)21/h1-6,9,15,17H,7-8,10-11H2,(H2,23,24,25,27)/p+1
InChIKeyPEIQIYIQAXJBJX-UHFFFAOYSA-O
MW411.48 g/mol
LogP2.78
Rot. Bonds4

About 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea

1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 142079966) has the molecular formula C21H20FN4O2S+ and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
PubChem CID142079966
Molecular FormulaC21H20FN4O2S+
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1nc2ccc(Oc3ccc(F)cc3)cc2s1)NC1CC23C[NH+]2CCC13
InChIInChI=1S/C21H19FN4O2S/c22-12-1-3-13(4-2-12)28-14-5-6-16-18(9-14)29-20(24-16)25-19(27)23-17-10-21-11-26(21)8-7-15(17)21/h1-6,9,15,17H,7-8,10-11H2,(H2,23,24,25,27)/p+1
InChIKeyPEIQIYIQAXJBJX-UHFFFAOYSA-O
XLogP2.78
TPSA67.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea (CID 142079966) is 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea is O=C(Nc1nc2ccc(Oc3ccc(F)cc3)cc2s1)NC1CC23C[NH+]2CCC13.
What is the InChIKey of 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
The InChIKey is PEIQIYIQAXJBJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19FN4O2S/c22-12-1-3-13(4-2-12)28-14-5-6-16-18(9-14)29-20(24-16)25-19(27)23-17-10-21-11-26(21)8-7-15(17)21/h1-6,9,15,17H,7-8,10-11H2,(H2,23,24,25,27)/p+1.
What are the key properties of 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 411.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azoniatricyclo[4.2.0.01,3]octan-7-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 142079966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).