ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate

C17H13BrN4O3S — CID 2330569

IUPACethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Br)c1=O
InChIInChI=1S/C17H13BrN4O3S/c1-2-25-14(23)9-22-17(24)15(18)11(8-20-22)10(7-19)16-21-12-5-3-4-6-13(12)26-16/h3-6,8,10H,2,9H2,1H3/t10-/m1/s1
InChIKeyMMBUBPJRBYTZNR-SNVBAGLBSA-N
MW433.29 g/mol
LogP2.83
Rot. Bonds5

About ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate

ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate (PubChem CID 2330569) has the molecular formula C17H13BrN4O3S and a molecular weight of 433.29 g/mol. Its IUPAC name is ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate
PubChem CID2330569
Molecular FormulaC17H13BrN4O3S
Molecular Weight433.29 g/mol
Exact Mass431.99
IUPAC Nameethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Br)c1=O
InChIInChI=1S/C17H13BrN4O3S/c1-2-25-14(23)9-22-17(24)15(18)11(8-20-22)10(7-19)16-21-12-5-3-4-6-13(12)26-16/h3-6,8,10H,2,9H2,1H3/t10-/m1/s1
InChIKeyMMBUBPJRBYTZNR-SNVBAGLBSA-N
XLogP2.83
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 3632659
(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 2384938
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 2333126
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
ethyl (3E)-2-[1,3-benzothiazol-2-yl(cyano)methyl]-3-(carbamoylhydrazinylidene)butanoate
CID 10316412
ethyl 2-(4-chloro-6-oxo-5-phenylpyridazin-1-yl)acetate
CID 162727287
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
ethyl 3-(1,3-benzothiazol-2-yl)-6-(4-cyanophenyl)-2,4-dioxohex-5-ynoate
CID 90729257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate (CID 2330569) is ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Br)c1=O.
What is the InChIKey of ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate?
The InChIKey is MMBUBPJRBYTZNR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13BrN4O3S/c1-2-25-14(23)9-22-17(24)15(18)11(8-20-22)10(7-19)16-21-12-5-3-4-6-13(12)26-16/h3-6,8,10H,2,9H2,1H3/t10-/m1/s1.
What are the key properties of ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate?
ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate has a molecular weight of 433.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(S)-1,3-benzothiazol-2-yl(cyano)methyl]-5-bromo-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 2330569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).