2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid

C17H13FN6O2S2 — CID 155593114

IUPAC2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3cc(F)ccc3s2)c1C
InChIInChI=1S/C17H13FN6O2S2/c1-7-8(2)14(22-17-19-10-5-9(18)3-4-12(10)28-17)24-23-13(7)21-16-20-11(6-27-16)15(25)26/h3-6H,1-2H3,(H,25,26)(H,19,22,24)(H,20,21,23)
InChIKeyUNRBRAGTQAEXAT-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.48
Rot. Bonds5

About 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid

2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593114) has the molecular formula C17H13FN6O2S2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID155593114
Molecular FormulaC17H13FN6O2S2
Molecular Weight416.46 g/mol
Exact Mass416.05
IUPAC Name2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3cc(F)ccc3s2)c1C
InChIInChI=1S/C17H13FN6O2S2/c1-7-8(2)14(22-17-19-10-5-9(18)3-4-12(10)28-17)24-23-13(7)21-16-20-11(6-27-16)15(25)26/h3-6H,1-2H3,(H,25,26)(H,19,22,24)(H,20,21,23)
InChIKeyUNRBRAGTQAEXAT-UHFFFAOYSA-N
XLogP4.48
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 155593114) is 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3cc(F)ccc3s2)c1C.
What is the InChIKey of 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UNRBRAGTQAEXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2S2/c1-7-8(2)14(22-17-19-10-5-9(18)3-4-12(10)28-17)24-23-13(7)21-16-20-11(6-27-16)15(25)26/h3-6H,1-2H3,(H,25,26)(H,19,22,24)(H,20,21,23).
What are the key properties of 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).