2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole

C21H20N4O4S2 — CID 130375610

IUPAC2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCc1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIInChI=1S/C21H20N4O4S2/c1-4-5-19-22-12(11-30-19)10-28-16-6-13(26-2)7-17-14(16)8-18(29-17)15-9-25-20(23-15)31-21(24-25)27-3/h6-9,11H,4-5,10H2,1-3H3
InChIKeyZGAKUDHEKTZLOG-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.21
Rot. Bonds8

About 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole

2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 130375610) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID130375610
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCc1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIInChI=1S/C21H20N4O4S2/c1-4-5-19-22-12(11-30-19)10-28-16-6-13(26-2)7-17-14(16)8-18(29-17)15-9-25-20(23-15)31-21(24-25)27-3/h6-9,11H,4-5,10H2,1-3H3
InChIKeyZGAKUDHEKTZLOG-UHFFFAOYSA-N
XLogP5.21
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 130375610) is 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is CCCc1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1.
What is the InChIKey of 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is ZGAKUDHEKTZLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-4-5-19-22-12(11-30-19)10-28-16-6-13(26-2)7-17-14(16)8-18(29-17)15-9-25-20(23-15)31-21(24-25)27-3/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 456.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[6-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 130375610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).