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

C17H17F2N9O4S3 — CID 135311143

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCC(N)C(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C17H17F2N9O4S3/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/h1-5,9,15,23H,6,20H2,(H2,21,24)(H2,22,29,30)(H,25,26,27,28)
InChIKeyDXXYBYNBBDJSNY-UHFFFAOYSA-N
MW545.58 g/mol
LogP0.24
Rot. Bonds8

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311143) has the molecular formula C17H17F2N9O4S3 and a molecular weight of 545.58 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.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311143
Molecular FormulaC17H17F2N9O4S3
Molecular Weight545.58 g/mol
Exact Mass545.05
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCC(N)C(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C17H17F2N9O4S3/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/h1-5,9,15,23H,6,20H2,(H2,21,24)(H2,22,29,30)(H,25,26,27,28)
InChIKeyDXXYBYNBBDJSNY-UHFFFAOYSA-N
XLogP0.24
TPSA225.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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?
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 (CID 135311143) 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.
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?
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 is Nc1nc2c(-c3ccc(S(=O)(=O)NCC(N)C(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
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?
The InChIKey is DXXYBYNBBDJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N9O4S3/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/h1-5,9,15,23H,6,20H2,(H2,21,24)(H2,22,29,30)(H,25,26,27,28).
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?
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 545.58 g/mol, XLogP of 0.24, 8 rotatable bonds, 5 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-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).