1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C29H27N5O5S — CID 68647943

About 1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 68647943) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 68647943
• Molecular Formula: C29H27N5O5S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.17
• IUPAC Name: 1-(1,3-benzodioxol-5-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)OCO2
• InChI: InChI=1S/C29H27N5O5S/c35-28(31-21-5-8-25-26(15-21)39-18-38-25)30-20-3-1-19(2-4-20)23-17-34-24-7-6-22(16-27(24)40-29(34)32-23)37-14-11-33-9-12-36-13-10-33/h1-8,15-17H,9-14,18H2,(H2,30,31,35)
• InChIKey: MDNIVMFRRPTMAM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 98.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 68647943) is 1-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-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)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The InChIKey is MDNIVMFRRPTMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c35-28(31-21-5-8-25-26(15-21)39-18-38-25)30-20-3-1-19(2-4-20)23-17-34-24-7-6-22(16-27(24)40-29(34)32-23)37-14-11-33-9-12-36-13-10-33/h1-8,15-17H,9-14,18H2,(H2,30,31,35).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 557.63 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 68647943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).