2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide

C18H16N6O2S2 — CID 90538756

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCCn1nc(-n2cccn2)ccc1=O
InChIInChI=1S/C18H16N6O2S2/c25-16(12-27-18-21-13-4-1-2-5-14(13)28-18)19-9-11-24-17(26)7-6-15(22-24)23-10-3-8-20-23/h1-8,10H,9,11-12H2,(H,19,25)
InChIKeyXABXHJQVRCEKAK-UHFFFAOYSA-N
MW412.50 g/mol
LogP1.95
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide (PubChem CID 90538756) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide
PubChem CID90538756
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCCn1nc(-n2cccn2)ccc1=O
InChIInChI=1S/C18H16N6O2S2/c25-16(12-27-18-21-13-4-1-2-5-14(13)28-18)19-9-11-24-17(26)7-6-15(22-24)23-10-3-8-20-23/h1-8,10H,9,11-12H2,(H,19,25)
InChIKeyXABXHJQVRCEKAK-UHFFFAOYSA-N
XLogP1.95
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121033388
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916069
N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)acetamide
CID 90517413
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 71790801
2-bromo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
CID 90538817
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]-4-phenoxybenzamide
CID 90538856
2-(2-methoxy-4-methylphenoxy)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide
CID 90538738
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972
6-oxo-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]pyran-3-carboxamide
CID 90538846
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)acetamide
CID 90569421

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide (CID 90538756) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide is O=C(CSc1nc2ccccc2s1)NCCn1nc(-n2cccn2)ccc1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide?
The InChIKey is XABXHJQVRCEKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c25-16(12-27-18-21-13-4-1-2-5-14(13)28-18)19-9-11-24-17(26)7-6-15(22-24)23-10-3-8-20-23/h1-8,10H,9,11-12H2,(H,19,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide has a molecular weight of 412.50 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 90538756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).