2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate

C17H16N9O4S3- — CID 135150006

About 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate

2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate (PubChem CID 135150006) has the molecular formula C17H16N9O4S3- and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate.

Molecular Properties

• Compound Name: 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate
• PubChem CID: 135150006
• Molecular Formula: C17H16N9O4S3-
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.05
• IUPAC Name: 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate
• SMILES: [H]/N=C(\N)c1nc2c(-c3ccc(C(CN)S(=O)[O-])c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
• InChI: InChI=1S/C17H17N9O4S3/c18-6-11(32(27)28)9-5-4-7(12(14(9)33(21,29)30)16-23-25-26-24-16)8-2-1-3-10-13(8)22-17(31-10)15(19)20/h1-5,11H,6,18H2,(H3,19,20)(H,27,28)(H2,21,29,30)(H,23,24,25,26)/p-1
• InChIKey: MWEBQQBAIJDYSL-UHFFFAOYSA-M
• XLogP: -0.05
• TPSA: 243.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate?

The IUPAC name of 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate (CID 135150006) is 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate.

What is the SMILES notation for 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate?

The canonical SMILES for 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate is [H]/N=C(\N)c1nc2c(-c3ccc(C(CN)S(=O)[O-])c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.

What is the InChIKey of 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate?

The InChIKey is MWEBQQBAIJDYSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N9O4S3/c18-6-11(32(27)28)9-5-4-7(12(14(9)33(21,29)30)16-23-25-26-24-16)8-2-1-3-10-13(8)22-17(31-10)15(19)20/h1-5,11H,6,18H2,(H3,19,20)(H,27,28)(H2,21,29,30)(H,23,24,25,26)/p-1.

What are the key properties of 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate?

2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate has a molecular weight of 506.58 g/mol, XLogP of -0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate is sourced from PubChem (CID 135150006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).