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

C14H11FN4O2S — CID 108775971

IUPACethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2nc3ccc(F)cc3s2)nn1
InChIInChI=1S/C14H11FN4O2S/c1-2-21-13(20)10-5-6-12(19-18-10)17-14-16-9-4-3-8(15)7-11(9)22-14/h3-7H,2H2,1H3,(H,16,17,19)
InChIKeyJIQCKSWCAQUBLP-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.15
Rot. Bonds4

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

ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate (PubChem CID 108775971) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
PubChem CID108775971
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Nameethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2nc3ccc(F)cc3s2)nn1
InChIInChI=1S/C14H11FN4O2S/c1-2-21-13(20)10-5-6-12(19-18-10)17-14-16-9-4-3-8(15)7-11(9)22-14/h3-7H,2H2,1H3,(H,16,17,19)
InChIKeyJIQCKSWCAQUBLP-UHFFFAOYSA-N
XLogP3.15
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592975
Ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155593205
5-[[6-[(4-Fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
CID 165153206
Ethyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-methylthiophene-2-carboxylate
CID 43968583
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
Methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
CID 108775972
Ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 108776059
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-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate
CID 155592322
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate (CID 108775971) is ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate is CCOC(=O)c1ccc(Nc2nc3ccc(F)cc3s2)nn1.
What is the InChIKey of ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate?
The InChIKey is JIQCKSWCAQUBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c1-2-21-13(20)10-5-6-12(19-18-10)17-14-16-9-4-3-8(15)7-11(9)22-14/h3-7H,2H2,1H3,(H,16,17,19).
What are the key properties of ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate?
ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate is sourced from PubChem (CID 108775971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).