2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride

C21H20ClF3IN3O2S — CID 121047996

About 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride

2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride (PubChem CID 121047996) has the molecular formula C21H20ClF3IN3O2S and a molecular weight of 597.83 g/mol. Its IUPAC name is 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
• PubChem CID: 121047996
• Molecular Formula: C21H20ClF3IN3O2S
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.00
• IUPAC Name: 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
• SMILES: Cl.O=C(c1ccccc1I)N(CCN1CCOCC1)c1nc2c(C(F)(F)F)cccc2s1
• InChI: InChI=1S/C21H19F3IN3O2S.ClH/c22-21(23,24)15-5-3-7-17-18(15)26-20(31-17)28(9-8-27-10-12-30-13-11-27)19(29)14-4-1-2-6-16(14)25;/h1-7H,8-13H2;1H
• InChIKey: QTQSDLKOXPGMGW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride?

The IUPAC name of 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride (CID 121047996) is 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride.

What is the SMILES notation for 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride?

The canonical SMILES for 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride is Cl.O=C(c1ccccc1I)N(CCN1CCOCC1)c1nc2c(C(F)(F)F)cccc2s1.

What is the InChIKey of 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride?

The InChIKey is QTQSDLKOXPGMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3IN3O2S.ClH/c22-21(23,24)15-5-3-7-17-18(15)26-20(31-17)28(9-8-27-10-12-30-13-11-27)19(29)14-4-1-2-6-16(14)25;/h1-7H,8-13H2;1H.

What are the key properties of 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride?

2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride has a molecular weight of 597.83 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 121047996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).