(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C18H15ClN4O4S — CID 135802889

About (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135802889) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 135802889
• Molecular Formula: C18H15ClN4O4S
• Molecular Weight: 418.86 g/mol
• Exact Mass: 418.05
• IUPAC Name: (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• SMILES: O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCc1cn2cc(Cl)ccc2n1
• InChI: InChI=1S/C18H15ClN4O4S/c19-12-5-6-16-21-13(10-23(16)9-12)11-27-17(24)7-8-20-18-14-3-1-2-4-15(14)28(25,26)22-18/h1-6,9-10H,7-8,11H2,(H,20,22)
• InChIKey: HKHJBEBWLOHIKK-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 102.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.86
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The IUPAC name of (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135802889) is (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

What is the SMILES notation for (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The canonical SMILES for (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCc1cn2cc(Cl)ccc2n1.

What is the InChIKey of (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The InChIKey is HKHJBEBWLOHIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c19-12-5-6-16-21-13(10-23(16)9-12)11-27-17(24)7-8-20-18-14-3-1-2-4-15(14)28(25,26)22-18/h1-6,9-10H,7-8,11H2,(H,20,22).

What are the key properties of (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 418.86 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135802889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).