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

C19H13ClN4O2S2 — CID 118068503

IUPAC4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole
SMILESCSc1nn2cc(-c3nc4c(OCc5ccc(Cl)cc5)cccc4o3)nc2s1
InChIInChI=1S/C19H13ClN4O2S2/c1-27-19-23-24-9-13(21-18(24)28-19)17-22-16-14(3-2-4-15(16)26-17)25-10-11-5-7-12(20)8-6-11/h2-9H,10H2,1H3
InChIKeyPZIQRRJTVWMQTG-UHFFFAOYSA-N
MW428.93 g/mol
LogP5.55
Rot. Bonds5

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

4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole (PubChem CID 118068503) has the molecular formula C19H13ClN4O2S2 and a molecular weight of 428.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole
PubChem CID118068503
Molecular FormulaC19H13ClN4O2S2
Molecular Weight428.93 g/mol
Exact Mass428.02
IUPAC Name4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole
SMILESCSc1nn2cc(-c3nc4c(OCc5ccc(Cl)cc5)cccc4o3)nc2s1
InChIInChI=1S/C19H13ClN4O2S2/c1-27-19-23-24-9-13(21-18(24)28-19)17-22-16-14(3-2-4-15(16)26-17)25-10-11-5-7-12(20)8-6-11/h2-9H,10H2,1H3
InChIKeyPZIQRRJTVWMQTG-UHFFFAOYSA-N
XLogP5.55
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.93
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole (CID 118068503) is 4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole is CSc1nn2cc(-c3nc4c(OCc5ccc(Cl)cc5)cccc4o3)nc2s1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole?
The InChIKey is PZIQRRJTVWMQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S2/c1-27-19-23-24-9-13(21-18(24)28-19)17-22-16-14(3-2-4-15(16)26-17)25-10-11-5-7-12(20)8-6-11/h2-9H,10H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole?
4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole has a molecular weight of 428.93 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole is sourced from PubChem (CID 118068503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).