3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C15H13F4N7O2S2 — CID 134823716

IUPAC3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nc2c(F)cc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2s1
InChIInChI=1S/C15H13F4N7O2S2/c16-8-3-5(4-9-11(8)22-14(20)29-9)6-1-2-7(15(17,18)19)12(30(21,27)28)10(6)13-23-25-26-24-13/h1-4,13,23-26H,(H2,20,22)(H2,21,27,28)
InChIKeyMEYZOSOCXDFYKJ-UHFFFAOYSA-N
MW463.44 g/mol
LogP1.47
Rot. Bonds3

About 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823716) has the molecular formula C15H13F4N7O2S2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823716
Molecular FormulaC15H13F4N7O2S2
Molecular Weight463.44 g/mol
Exact Mass463.05
IUPAC Name3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nc2c(F)cc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2s1
InChIInChI=1S/C15H13F4N7O2S2/c16-8-3-5(4-9-11(8)22-14(20)29-9)6-1-2-7(15(17,18)19)12(30(21,27)28)10(6)13-23-25-26-24-13/h1-4,13,23-26H,(H2,20,22)(H2,21,27,28)
InChIKeyMEYZOSOCXDFYKJ-UHFFFAOYSA-N
XLogP1.47
TPSA147.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823716) is 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Nc1nc2c(F)cc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2s1.
What is the InChIKey of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MEYZOSOCXDFYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N7O2S2/c16-8-3-5(4-9-11(8)22-14(20)29-9)6-1-2-7(15(17,18)19)12(30(21,27)28)10(6)13-23-25-26-24-13/h1-4,13,23-26H,(H2,20,22)(H2,21,27,28).
What are the key properties of 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 463.44 g/mol, XLogP of 1.47, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-1,3-benzothiazol-6-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).