2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

C21H22ClN7OS2 — CID 156569619

About 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (PubChem CID 156569619) has the molecular formula C21H22ClN7OS2 and a molecular weight of 488.04 g/mol. Its IUPAC name is 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
• PubChem CID: 156569619
• Molecular Formula: C21H22ClN7OS2
• Molecular Weight: 488.04 g/mol
• Exact Mass: 487.10
• IUPAC Name: 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
• SMILES: CCN1CCN(CCNc2nccc(-c3c(-c4ccc(Cl)c(O)c4)nc4sccn34)n2)S1
• InChI: InChI=1S/C21H22ClN7OS2/c1-2-27-9-10-28(32-27)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-31-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25)
• InChIKey: NKMZNUXDTQWRNB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 81.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.04
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The IUPAC name of 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 156569619) is 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

What is the SMILES notation for 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The canonical SMILES for 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is CCN1CCN(CCNc2nccc(-c3c(-c4ccc(Cl)c(O)c4)nc4sccn34)n2)S1.

What is the InChIKey of 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

The InChIKey is NKMZNUXDTQWRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7OS2/c1-2-27-9-10-28(32-27)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-31-21)14-3-4-15(22)17(30)13-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,23,24,25).

What are the key properties of 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?

2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol has a molecular weight of 488.04 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[2-[2-(5-ethyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is sourced from PubChem (CID 156569619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).