2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C58H60N12O11S2 — CID 160534759

About 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 160534759) has the molecular formula C58H60N12O11S2 and a molecular weight of 1165.32 g/mol. Its IUPAC name is 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 160534759
• Molecular Formula: C58H60N12O11S2
• Molecular Weight: 1165.32 g/mol
• Exact Mass: 1164.39
• IUPAC Name: 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• SMILES: CC(C)(C(=O)O)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.CC(C)(C=O)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
• InChI: InChI=1S/C29H30N6O6S.C29H30N6O5S/c1-29(2,26(36)37)24-16-25(33-41-24)32-27(38)30-19-5-3-18(4-6-19)21-17-35-22-8-7-20(15-23(22)42-28(35)31-21)40-14-11-34-9-12-39-13-10-34;1-29(2,18-36)25-16-26(33-40-25)32-27(37)30-20-5-3-19(4-6-20)22-17-35-23-8-7-21(15-24(23)41-28(35)31-22)39-14-11-34-9-12-38-13-10-34/h3-8,15-17H,9-14H2,1-2H3,(H,36,37)(H2,30,32,33,38);3-8,15-18H,9-14H2,1-2H3,(H2,30,32,33,37)
• InChIKey: QVZVWYBAZNDULY-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 266.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.32
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The IUPAC name of 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 160534759) is 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-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 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The canonical SMILES for 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C(=O)O)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.CC(C)(C=O)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.

What is the InChIKey of 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The InChIKey is QVZVWYBAZNDULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O6S.C29H30N6O5S/c1-29(2,26(36)37)24-16-25(33-41-24)32-27(38)30-19-5-3-18(4-6-19)21-17-35-22-8-7-20(15-23(22)42-28(35)31-21)40-14-11-34-9-12-39-13-10-34;1-29(2,18-36)25-16-26(33-40-25)32-27(37)30-20-5-3-19(4-6-20)22-17-35-23-8-7-21(15-24(23)41-28(35)31-22)39-14-11-34-9-12-38-13-10-34/h3-8,15-17H,9-14H2,1-2H3,(H,36,37)(H2,30,32,33,38);3-8,15-18H,9-14H2,1-2H3,(H2,30,32,33,37).

What are the key properties of 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 1165.32 g/mol, XLogP of 9.96, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]propanoic acid;1-[5-(2-methyl-1-oxopropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 160534759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).