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

C₂₀H₂₃N₉O₄S₃ — CID 135311988

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311988) has the molecular formula C₂₀H₂₃N₉O₄S₃ and a molecular weight of 549.66 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-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-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311988
• Molecular Formula: C₂₀H₂₃N₉O₄S₃
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.10
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: CN1CCC(CNS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
• InChI: InChI=1S/C20H23N9O4S3/c1-29-8-7-11(10-29)9-23-36(32,33)15-6-5-12(13-3-2-4-14-17(13)24-20(21)34-14)16(18(15)35(22,30)31)19-25-27-28-26-19/h2-6,11,23H,7-10H2,1H3,(H2,21,24)(H2,22,30,31)(H,25,26,27,28)
• InChIKey: FCAMBFBBLOARFF-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 202.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-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-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311988) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-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-[(1-methylpyrrolidin-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-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CN1CCC(CNS(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1.

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

The InChIKey is FCAMBFBBLOARFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O4S3/c1-29-8-7-11(10-29)9-23-36(32,33)15-6-5-12(13-3-2-4-14-17(13)24-20(21)34-14)16(18(15)35(22,30)31)19-25-27-28-26-19/h2-6,11,23H,7-10H2,1H3,(H2,21,24)(H2,22,30,31)(H,25,26,27,28).

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 549.66 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 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-[(1-methylpyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135311988 — identifiers, structure, computed properties (public domain)

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