methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

C21H21N7O3S2 — CID 87403935

About methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 87403935) has the molecular formula C21H21N7O3S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
• PubChem CID: 87403935
• Molecular Formula: C21H21N7O3S2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.11
• IUPAC Name: methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(CC(=O)Nc2nc3ccc(Sc4cnc5ncccn45)cc3s2)CC1
• InChI: InChI=1S/C21H21N7O3S2/c1-31-21(30)27-9-7-26(8-10-27)13-17(29)25-20-24-15-4-3-14(11-16(15)33-20)32-18-12-23-19-22-5-2-6-28(18)19/h2-6,11-12H,7-10,13H2,1H3,(H,24,25,29)
• InChIKey: WOFSOBAFASZARS-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (CID 87403935) is methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CC(=O)Nc2nc3ccc(Sc4cnc5ncccn45)cc3s2)CC1.

What is the InChIKey of methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?

The InChIKey is WOFSOBAFASZARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S2/c1-31-21(30)27-9-7-26(8-10-27)13-17(29)25-20-24-15-4-3-14(11-16(15)33-20)32-18-12-23-19-22-5-2-6-28(18)19/h2-6,11-12H,7-10,13H2,1H3,(H,24,25,29).

What are the key properties of methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?

methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 483.58 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(6-imidazo[1,2-a]pyrimidin-3-ylsulfanyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 87403935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).