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

C19H21N9O4S3 — CID 135311008

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311008) has the molecular formula C19H21N9O4S3 and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-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-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311008
• Molecular Formula: C19H21N9O4S3
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.09
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: CN([C@H]1CCNC1)S(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C19H21N9O4S3/c1-28(10-7-8-22-9-10)35(31,32)14-6-5-11(12-3-2-4-13-16(12)23-19(20)33-13)15(17(14)34(21,29)30)18-24-26-27-25-18/h2-6,10,22H,7-9H2,1H3,(H2,20,23)(H2,21,29,30)(H,24,25,26,27)/t10-/m0/s1
• InChIKey: QSHBWYDCKYJNCO-JTQLQIEISA-N
• XLogP: 0.36
• TPSA: 202.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	0.36
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-methyl-1-N-[(3S)-pyrrolidin-3-yl]-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-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311008) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-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-methyl-1-N-[(3S)-pyrrolidin-3-yl]-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-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CN([C@H]1CCNC1)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-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is QSHBWYDCKYJNCO-JTQLQIEISA-N. The full InChI is InChI=1S/C19H21N9O4S3/c1-28(10-7-8-22-9-10)35(31,32)14-6-5-11(12-3-2-4-13-16(12)23-19(20)33-13)15(17(14)34(21,29)30)18-24-26-27-25-18/h2-6,10,22H,7-9H2,1H3,(H2,20,23)(H2,21,29,30)(H,24,25,26,27)/t10-/m0/s1.

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 535.64 g/mol, XLogP of 0.36, 6 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-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).