ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate

C20H16N4O2S — CID 108776058

IUPACethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3ccc(-c4ccccc4)nn3)sc2c1
InChIInChI=1S/C20H16N4O2S/c1-2-26-19(25)14-8-9-16-17(12-14)27-20(21-16)22-18-11-10-15(23-24-18)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,21,22,24)
InChIKeySGUWUBJWHGKGFE-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.67
Rot. Bonds5

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

ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108776058) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108776058
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Nameethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3ccc(-c4ccccc4)nn3)sc2c1
InChIInChI=1S/C20H16N4O2S/c1-2-26-19(25)14-8-9-16-17(12-14)27-20(21-16)22-18-11-10-15(23-24-18)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,21,22,24)
InChIKeySGUWUBJWHGKGFE-UHFFFAOYSA-N
XLogP4.67
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(6-phenylpyridazin-3-yl)amino]pyridine-4-carboxylate
CID 108773574
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
CID 110827349
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
CID 46305242
ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 43854833
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate (CID 108776058) is ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(Nc3ccc(-c4ccccc4)nn3)sc2c1.
What is the InChIKey of ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SGUWUBJWHGKGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-2-26-19(25)14-8-9-16-17(12-14)27-20(21-16)22-18-11-10-15(23-24-18)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,21,22,24).
What are the key properties of ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108776058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).