[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium

C20H22FN4O2S+ — CID 9048484

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium (PubChem CID 9048484) has the molecular formula C20H22FN4O2S+ and a molecular weight of 401.49 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

• Compound Name: [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
• PubChem CID: 9048484
• Molecular Formula: C20H22FN4O2S+
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
• SMILES: C[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)NCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C20H21FN4O2S/c1-13(20-24-16-5-3-4-6-17(16)28-20)25(2)12-19(27)22-11-18(26)23-15-9-7-14(21)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,23,26)/p+1/t13-/m0/s1
• InChIKey: RVACZCZEFDAUIY-ZDUSSCGKSA-O
• XLogP: 1.77
• TPSA: 75.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?

The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium (CID 9048484) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium.

What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?

The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium is C[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)NCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?

The InChIKey is RVACZCZEFDAUIY-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H21FN4O2S/c1-13(20-24-16-5-3-4-6-17(16)28-20)25(2)12-19(27)22-11-18(26)23-15-9-7-14(21)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,23,26)/p+1/t13-/m0/s1.

What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 401.49 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9048484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).