1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C26H26N4O5S — CID 154634259

About 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 154634259) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 154634259
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(C(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)CC1
• InChI: InChI=1S/C26H26N4O5S/c31-23(26(7-8-26)24(32)33)27-18-3-1-17(2-4-18)20-16-30-21-6-5-19(15-22(21)36-25(30)28-20)35-14-11-29-9-12-34-13-10-29/h1-6,15-16H,7-14H2,(H,27,31)(H,32,33)
• InChIKey: PVUAOFDRIMTCJF-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 154634259) is 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)CC1.

What is the InChIKey of 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is PVUAOFDRIMTCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c31-23(26(7-8-26)24(32)33)27-18-3-1-17(2-4-18)20-16-30-21-6-5-19(15-22(21)36-25(30)28-20)35-14-11-29-9-12-34-13-10-29/h1-6,15-16H,7-14H2,(H,27,31)(H,32,33).

What are the key properties of 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154634259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).