4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C19H19N9O4S3 — CID 135311089

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311089) has the molecular formula C19H19N9O4S3 and a molecular weight of 533.62 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311089
• Molecular Formula: C19H19N9O4S3
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.07
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: Nc1nc2c(-c3ccc(S(=O)(=O)NC4C5CNCC54)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
• InChI: InChI=1S/C19H19N9O4S3/c20-19-23-16-9(2-1-3-12(16)33-19)8-4-5-13(35(31,32)26-15-10-6-22-7-11(10)15)17(34(21,29)30)14(8)18-24-27-28-25-18/h1-5,10-11,15,22,26H,6-7H2,(H2,20,23)(H2,21,29,30)(H,24,25,27,28)
• InChIKey: ODMPCHPWIKBECJ-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 211.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	-0.13
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-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311089) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-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-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)NC4C5CNCC54)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-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is ODMPCHPWIKBECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N9O4S3/c20-19-23-16-9(2-1-3-12(16)33-19)8-4-5-13(35(31,32)26-15-10-6-22-7-11(10)15)17(34(21,29)30)14(8)18-24-27-28-25-18/h1-5,10-11,15,22,26H,6-7H2,(H2,20,23)(H2,21,29,30)(H,24,25,27,28).

What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 533.62 g/mol, XLogP of -0.13, 6 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-azabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).