2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide

C12H12FN5O2S2 — CID 66768183

IUPAC2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCNS(=O)(=O)c1cc2sc(-c3c(N)n[nH]c3C)nc2cc1F
InChIInChI=1S/C12H12FN5O2S2/c1-5-10(11(14)18-17-5)12-16-7-3-6(13)9(4-8(7)21-12)22(19,20)15-2/h3-4,15H,1-2H3,(H3,14,17,18)
InChIKeySHKIYJISKVCPPR-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.62
Rot. Bonds3

About 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide

2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 66768183) has the molecular formula C12H12FN5O2S2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide
PubChem CID66768183
Molecular FormulaC12H12FN5O2S2
Molecular Weight341.39 g/mol
Exact Mass341.04
IUPAC Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCNS(=O)(=O)c1cc2sc(-c3c(N)n[nH]c3C)nc2cc1F
InChIInChI=1S/C12H12FN5O2S2/c1-5-10(11(14)18-17-5)12-16-7-3-6(13)9(4-8(7)21-12)22(19,20)15-2/h3-4,15H,1-2H3,(H3,14,17,18)
InChIKeySHKIYJISKVCPPR-UHFFFAOYSA-N
XLogP1.62
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide (CID 66768183) is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide is CNS(=O)(=O)c1cc2sc(-c3c(N)n[nH]c3C)nc2cc1F.
What is the InChIKey of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is SHKIYJISKVCPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2S2/c1-5-10(11(14)18-17-5)12-16-7-3-6(13)9(4-8(7)21-12)22(19,20)15-2/h3-4,15H,1-2H3,(H3,14,17,18).
What are the key properties of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide?
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 341.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 66768183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).