1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione

C23H22ClN5O3S — CID 58397389

About 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione (PubChem CID 58397389) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione
• PubChem CID: 58397389
• Molecular Formula: C23H22ClN5O3S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.11
• IUPAC Name: 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione
• SMILES: Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCC(=O)N3CCOCC3)ccc21
• InChI: InChI=1S/C23H22ClN5O3S/c1-28-18-5-2-14(19(30)6-7-21(31)29-8-10-32-11-9-29)12-17(18)25-22(28)27-23-26-16-4-3-15(24)13-20(16)33-23/h2-5,12-13H,6-11H2,1H3,(H,25,26,27)
• InChIKey: BKBYRFXVXKUXKP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione?

The IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione (CID 58397389) is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione.

What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione?

The canonical SMILES for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCC(=O)N3CCOCC3)ccc21.

What is the InChIKey of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione?

The InChIKey is BKBYRFXVXKUXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c1-28-18-5-2-14(19(30)6-7-21(31)29-8-10-32-11-9-29)12-17(18)25-22(28)27-23-26-16-4-3-15(24)13-20(16)33-23/h2-5,12-13H,6-11H2,1H3,(H,25,26,27).

What are the key properties of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione?

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione has a molecular weight of 483.98 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione is sourced from PubChem (CID 58397389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).