4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate

C20H20F3N9O6S3 — CID 135311036

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate (PubChem CID 135311036) has the molecular formula C20H20F3N9O6S3 and a molecular weight of 635.63 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
• PubChem CID: 135311036
• Molecular Formula: C20H20F3N9O6S3
• Molecular Weight: 635.63 g/mol
• Exact Mass: 635.07
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
• SMILES: CN(C1C[NH2+]C1)S(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C18H19N9O4S3.C2HF3O2/c1-27(9-7-21-8-9)34(30,31)13-6-5-10(11-3-2-4-12-15(11)22-18(19)32-12)14(16(13)33(20,28)29)17-23-25-26-24-17;3-2(4,5)1(6)7/h2-6,9,21H,7-8H2,1H3,(H2,19,22)(H2,20,28,29)(H,23,24,25,26);(H,6,7)
• InChIKey: PLEWNWBVWHQPGR-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 247.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.63
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate?

The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate (CID 135311036) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate?

The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate is CN(C1C[NH2+]C1)S(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.O=C([O-])C(F)(F)F.

What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate?

The InChIKey is PLEWNWBVWHQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9O4S3.C2HF3O2/c1-27(9-7-21-8-9)34(30,31)13-6-5-10(11-3-2-4-12-15(11)22-18(19)32-12)14(16(13)33(20,28)29)17-23-25-26-24-17;3-2(4,5)1(6)7/h2-6,9,21H,7-8H2,1H3,(H2,19,22)(H2,20,28,29)(H,23,24,25,26);(H,6,7).

What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate?

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate has a molecular weight of 635.63 g/mol, XLogP of -1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 135311036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).