1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C30H29N5O5S — CID 66592491

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 66592491) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 66592491
• Molecular Formula: C30H29N5O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.19
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc23)cc1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H29N5O5S/c36-29(32-22-5-8-26-27(17-22)40-16-15-39-26)31-21-3-1-20(2-4-21)24-19-35-25-7-6-23(18-28(25)41-30(35)33-24)38-14-11-34-9-12-37-13-10-34/h1-8,17-19H,9-16H2,(H2,31,32,36)
• InChIKey: LBWUHYVKMJIEJL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 98.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 66592491) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is O=C(Nc1ccc(-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc23)cc1)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The InChIKey is LBWUHYVKMJIEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c36-29(32-22-5-8-26-27(17-22)40-16-15-39-26)31-21-3-1-20(2-4-21)24-19-35-25-7-6-23(18-28(25)41-30(35)33-24)38-14-11-34-9-12-37-13-10-34/h1-8,17-19H,9-16H2,(H2,31,32,36).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 571.66 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 66592491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).