6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole

C20H15ClN4O2S — CID 118068447

IUPAC6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole
SMILESCCc1nn2cc(-c3nc4ccc(OCc5cccc(Cl)c5)cc4o3)nc2s1
InChIInChI=1S/C20H15ClN4O2S/c1-2-18-24-25-10-16(23-20(25)28-18)19-22-15-7-6-14(9-17(15)27-19)26-11-12-4-3-5-13(21)8-12/h3-10H,2,11H2,1H3
InChIKeyKGWZOJZWYBWCQI-UHFFFAOYSA-N
MW410.89 g/mol
LogP5.39
Rot. Bonds5

About 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole

6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole (PubChem CID 118068447) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole
PubChem CID118068447
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole
SMILESCCc1nn2cc(-c3nc4ccc(OCc5cccc(Cl)c5)cc4o3)nc2s1
InChIInChI=1S/C20H15ClN4O2S/c1-2-18-24-25-10-16(23-20(25)28-18)19-22-15-7-6-14(9-17(15)27-19)26-11-12-4-3-5-13(21)8-12/h3-10H,2,11H2,1H3
InChIKeyKGWZOJZWYBWCQI-UHFFFAOYSA-N
XLogP5.39
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.89
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole?
The IUPAC name of 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole (CID 118068447) is 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole?
The canonical SMILES for 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole is CCc1nn2cc(-c3nc4ccc(OCc5cccc(Cl)c5)cc4o3)nc2s1.
What is the InChIKey of 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole?
The InChIKey is KGWZOJZWYBWCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c1-2-18-24-25-10-16(23-20(25)28-18)19-22-15-7-6-14(9-17(15)27-19)26-11-12-4-3-5-13(21)8-12/h3-10H,2,11H2,1H3.
What are the key properties of 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole?
6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole has a molecular weight of 410.89 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole is sourced from PubChem (CID 118068447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).