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

C20H24N8O4S3 — CID 159232624

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 159232624) has the molecular formula C20H24N8O4S3 and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 159232624
• Molecular Formula: C20H24N8O4S3
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.11
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: CCCCCN(C)S(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C20H24N8O4S3/c1-3-4-5-11-28(2)35(31,32)15-10-9-12(13-7-6-8-14-17(13)23-20(21)33-14)16(18(15)34(22,29)30)19-24-26-27-25-19/h6-10H,3-5,11H2,1-2H3,(H2,21,23)(H2,22,29,30)(H,24,25,26,27)
• InChIKey: KTCBYPXWVCNAFI-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 190.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 159232624) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-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-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CCCCCN(C)S(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.

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

The InChIKey is KTCBYPXWVCNAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O4S3/c1-3-4-5-11-28(2)35(31,32)15-10-9-12(13-7-6-8-14-17(13)23-20(21)33-14)16(18(15)34(22,29)30)19-24-26-27-25-19/h6-10H,3-5,11H2,1-2H3,(H2,21,23)(H2,22,29,30)(H,24,25,26,27).

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 536.67 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 159232624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).