[amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate

C21H20F3N9O6S3 — CID 138610739

About [amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate

[amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate (PubChem CID 138610739) has the molecular formula C21H20F3N9O6S3 and a molecular weight of 647.64 g/mol. Its IUPAC name is [amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate
• PubChem CID: 138610739
• Molecular Formula: C21H20F3N9O6S3
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.07
• IUPAC Name: [amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate
• SMILES: CC1(C(N)OC(=O)C(F)(F)F)CN(S(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1
• InChI: InChI=1S/C21H20F3N9O6S3/c1-20(17(25)39-18(34)21(22,23)24)7-33(8-20)42(37,38)12-6-5-9(10-3-2-4-11-14(10)28-19(26)40-11)13(15(12)41(27,35)36)16-29-31-32-30-16/h2-6,17H,7-8,25H2,1H3,(H2,26,28)(H2,27,35,36)(H,29,30,31,32)
• InChIKey: YUSANIUQXCQNDR-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 243.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate (CID 138610739) is [amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate is CC1(C(N)OC(=O)C(F)(F)F)CN(S(=O)(=O)c2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)C1.

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

The InChIKey is YUSANIUQXCQNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N9O6S3/c1-20(17(25)39-18(34)21(22,23)24)7-33(8-20)42(37,38)12-6-5-9(10-3-2-4-11-14(10)28-19(26)40-11)13(15(12)41(27,35)36)16-29-31-32-30-16/h2-6,17H,7-8,25H2,1H3,(H2,26,28)(H2,27,35,36)(H,29,30,31,32).

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

[amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 647.64 g/mol, XLogP of 0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[1-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonyl-3-methylazetidin-3-yl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138610739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).