1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H19N9O4S3 — CID 135311115

About 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311115) has the molecular formula C17H19N9O4S3 and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311115
• Molecular Formula: C17H19N9O4S3
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.07
• IUPAC Name: 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NCCNS(=O)(=O)c1ccc(-c2ccc3sc(CN)nc3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C17H19N9O4S3/c18-5-6-21-33(29,30)13-4-2-10(9-1-3-12-11(7-9)22-14(8-19)31-12)15(16(13)32(20,27)28)17-23-25-26-24-17/h1-4,7,21H,5-6,8,18-19H2,(H2,20,27,28)(H,23,24,25,26)
• InChIKey: OYHMXKMDUJOANP-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 225.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311115) is 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)c1ccc(-c2ccc3sc(CN)nc3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.

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

The InChIKey is OYHMXKMDUJOANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9O4S3/c18-5-6-21-33(29,30)13-4-2-10(9-1-3-12-11(7-9)22-14(8-19)31-12)15(16(13)32(20,27)28)17-23-25-26-24-17/h1-4,7,21H,5-6,8,18-19H2,(H2,20,27,28)(H,23,24,25,26).

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

1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 509.60 g/mol, XLogP of -0.51, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).