[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C14H13N3O3S — CID 9437293

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESC[C@@H](OC(=O)C1=NNC(=O)CC1)c1nc2ccccc2s1
InChIInChI=1S/C14H13N3O3S/c1-8(13-15-9-4-2-3-5-11(9)21-13)20-14(19)10-6-7-12(18)17-16-10/h2-5,8H,6-7H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyUYIJNUVRLLUCSH-MRVPVSSYSA-N
MW303.34 g/mol
LogP2.17
Rot. Bonds3

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 9437293) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID9437293
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESC[C@@H](OC(=O)C1=NNC(=O)CC1)c1nc2ccccc2s1
InChIInChI=1S/C14H13N3O3S/c1-8(13-15-9-4-2-3-5-11(9)21-13)20-14(19)10-6-7-12(18)17-16-10/h2-5,8H,6-7H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyUYIJNUVRLLUCSH-MRVPVSSYSA-N
XLogP2.17
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
CID 7120966
N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 9108899
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7704147
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7195012
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7120970
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate
CID 7120964
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate
CID 51939139
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7720747
trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 124739541
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 39549874

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 9437293) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is C[C@@H](OC(=O)C1=NNC(=O)CC1)c1nc2ccccc2s1.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is UYIJNUVRLLUCSH-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8(13-15-9-4-2-3-5-11(9)21-13)20-14(19)10-6-7-12(18)17-16-10/h2-5,8H,6-7H2,1H3,(H,17,18)/t8-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 303.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 9437293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).