4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H18FN9O4S3 — CID 135311332

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311332) has the molecular formula C18H18FN9O4S3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311332
• Molecular Formula: C18H18FN9O4S3
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.06
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: Nc1nc2c(-c3ccc(S(=O)(=O)NCC4(F)CNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
• InChI: InChI=1S/C18H18FN9O4S3/c19-18(6-22-7-18)8-23-35(31,32)12-5-4-9(10-2-1-3-11-14(10)24-17(20)33-11)13(15(12)34(21,29)30)16-25-27-28-26-16/h1-5,22-23H,6-8H2,(H2,20,24)(H2,21,29,30)(H,25,26,27,28)
• InChIKey: FBOXLDIWBOPBGH-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 211.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311332) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)NCC4(F)CNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.

What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is FBOXLDIWBOPBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN9O4S3/c19-18(6-22-7-18)8-23-35(31,32)12-5-4-9(10-2-1-3-11-14(10)24-17(20)33-11)13(15(12)34(21,29)30)16-25-27-28-26-16/h1-5,22-23H,6-8H2,(H2,20,24)(H2,21,29,30)(H,25,26,27,28).

What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 539.60 g/mol, XLogP of -0.04, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(3-fluoroazetidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).