ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate

C20H15FN4O2S — CID 108776059

IUPACethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3ccc(-c4ccc(F)cc4)nn3)sc2c1
InChIInChI=1S/C20H15FN4O2S/c1-2-27-19(26)13-5-8-16-17(11-13)28-20(22-16)23-18-10-9-15(24-25-18)12-3-6-14(21)7-4-12/h3-11H,2H2,1H3,(H,22,23,25)
InChIKeyYQFPRSJVKPKSLR-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.81
Rot. Bonds5

About ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108776059) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108776059
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Nameethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3ccc(-c4ccc(F)cc4)nn3)sc2c1
InChIInChI=1S/C20H15FN4O2S/c1-2-27-19(26)13-5-8-16-17(11-13)28-20(22-16)23-18-10-9-15(24-25-18)12-3-6-14(21)7-4-12/h3-11H,2H2,1H3,(H,22,23,25)
InChIKeyYQFPRSJVKPKSLR-UHFFFAOYSA-N
XLogP4.81
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 7110073
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093
2-Methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
CID 4416330
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379
2-[[Cyclohexyl(oxo)methyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester
CID 1079141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate (CID 108776059) is ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(Nc3ccc(-c4ccc(F)cc4)nn3)sc2c1.
What is the InChIKey of ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is YQFPRSJVKPKSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c1-2-27-19(26)13-5-8-16-17(11-13)28-20(22-16)23-18-10-9-15(24-25-18)12-3-6-14(21)7-4-12/h3-11H,2H2,1H3,(H,22,23,25).
What are the key properties of ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108776059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).