methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate

C13H9FN4O2S — CID 108775972

IUPACmethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(F)cc3s2)nn1
InChIInChI=1S/C13H9FN4O2S/c1-20-12(19)9-4-5-11(18-17-9)16-13-15-8-3-2-7(14)6-10(8)21-13/h2-6H,1H3,(H,15,16,18)
InChIKeyVLBPNEJKTCELKO-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.76
Rot. Bonds3

About methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate

methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate (PubChem CID 108775972) has the molecular formula C13H9FN4O2S and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
PubChem CID108775972
Molecular FormulaC13H9FN4O2S
Molecular Weight304.31 g/mol
Exact Mass304.04
IUPAC Namemethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(F)cc3s2)nn1
InChIInChI=1S/C13H9FN4O2S/c1-20-12(19)9-4-5-11(18-17-9)16-13-15-8-3-2-7(14)6-10(8)21-13/h2-6H,1H3,(H,15,16,18)
InChIKeyVLBPNEJKTCELKO-UHFFFAOYSA-N
XLogP2.76
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[6-[(4-Fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
CID 165153206
Ethyl 6-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyridazine-3-carboxylate
CID 108772363
Methyl 6-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyridazine-3-carboxylate
CID 108772364
Ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
CID 108775971
Ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 108776059
6-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66869978
Ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-5-(3-methoxypropyl)-1,3-thiazole-4-carboxylate
CID 155592272
Ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(2-methylpropyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate
CID 155592382
Methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592420
Methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
CID 155592486
6-[[6-(1,3-Benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid
CID 155592552
Methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate
CID 155592694

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate (CID 108775972) is methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate is COC(=O)c1ccc(Nc2nc3ccc(F)cc3s2)nn1.
What is the InChIKey of methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate?
The InChIKey is VLBPNEJKTCELKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2S/c1-20-12(19)9-4-5-11(18-17-9)16-13-15-8-3-2-7(14)6-10(8)21-13/h2-6H,1H3,(H,15,16,18).
What are the key properties of methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate?
methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate is sourced from PubChem (CID 108775972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).