4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid

C18H19F2N9O6S3 — CID 171930636

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid (PubChem CID 171930636) has the molecular formula C18H19F2N9O6S3 and a molecular weight of 591.60 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid.

Molecular Properties

• Compound Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid
• PubChem CID: 171930636
• Molecular Formula: C18H19F2N9O6S3
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.06
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid
• SMILES: Nc1nc2c(-c3ccc(S(=O)(=O)NCC(N)C(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.O=CO
• InChI: InChI=1S/C17H17F2N9O4S3.CH2O2/c18-15(19)9(20)6-23-35(31,32)11-5-4-7(8-2-1-3-10-13(8)24-17(21)33-10)12(14(11)34(22,29)30)16-25-27-28-26-16;2-1-3/h1-5,9,15,23H,6,20H2,(H2,21,24)(H2,22,29,30)(H,25,26,27,28);1H,(H,2,3)
• InChIKey: IPJYKGITHHVFBH-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 263.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid?

The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid (CID 171930636) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid.

What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid?

The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid is Nc1nc2c(-c3ccc(S(=O)(=O)NCC(N)C(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.O=CO.

What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid?

The InChIKey is IPJYKGITHHVFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N9O4S3.CH2O2/c18-15(19)9(20)6-23-35(31,32)11-5-4-7(8-2-1-3-10-13(8)24-17(21)33-10)12(14(11)34(22,29)30)16-25-27-28-26-16;2-1-3/h1-5,9,15,23H,6,20H2,(H2,21,24)(H2,22,29,30)(H,25,26,27,28);1H,(H,2,3).

What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid?

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid has a molecular weight of 591.60 g/mol, XLogP of -0.06, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid is sourced from PubChem (CID 171930636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).