diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium

C21H25FN3OS+ — CID 7511466

About diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium

diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium (PubChem CID 7511466) has the molecular formula C21H25FN3OS+ and a molecular weight of 386.52 g/mol. Its IUPAC name is diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium.

Molecular Properties

• Compound Name: diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
• PubChem CID: 7511466
• Molecular Formula: C21H25FN3OS+
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.17
• IUPAC Name: diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
• SMILES: CC[NH+](CC)CCN(C(=O)c1cccc(F)c1)c1nc2c(C)cccc2s1
• InChI: InChI=1S/C21H24FN3OS/c1-4-24(5-2)12-13-25(20(26)16-9-7-10-17(22)14-16)21-23-19-15(3)8-6-11-18(19)27-21/h6-11,14H,4-5,12-13H2,1-3H3/p+1
• InChIKey: KSCYDVZRCGWPAN-UHFFFAOYSA-O
• XLogP: 3.32
• TPSA: 37.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium?

The IUPAC name of diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium (CID 7511466) is diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium.

What is the SMILES notation for diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium?

The canonical SMILES for diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium is CC[NH+](CC)CCN(C(=O)c1cccc(F)c1)c1nc2c(C)cccc2s1.

What is the InChIKey of diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium?

The InChIKey is KSCYDVZRCGWPAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3OS/c1-4-24(5-2)12-13-25(20(26)16-9-7-10-17(22)14-16)21-23-19-15(3)8-6-11-18(19)27-21/h6-11,14H,4-5,12-13H2,1-3H3/p+1.

What are the key properties of diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium?

diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium has a molecular weight of 386.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium is sourced from PubChem (CID 7511466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).