2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide

C21H17FN4O2S2 — CID 121033388

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCCn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C21H17FN4O2S2/c22-15-7-5-14(6-8-15)16-9-10-20(28)26(25-16)12-11-23-19(27)13-29-21-24-17-3-1-2-4-18(17)30-21/h1-10H,11-13H2,(H,23,27)
InChIKeyXMAAYOHCPWQVKT-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.57
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide (PubChem CID 121033388) has the molecular formula C21H17FN4O2S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
PubChem CID121033388
Molecular FormulaC21H17FN4O2S2
Molecular Weight440.53 g/mol
Exact Mass440.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCCn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C21H17FN4O2S2/c22-15-7-5-14(6-8-15)16-9-10-20(28)26(25-16)12-11-23-19(27)13-29-21-24-17-3-1-2-4-18(17)30-21/h1-10H,11-13H2,(H,23,27)
InChIKeyXMAAYOHCPWQVKT-UHFFFAOYSA-N
XLogP3.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]acetamide
CID 90538756
N-(1,3-benzothiazol-2-yl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide
CID 16884924
2-(1,3-dioxoisoindol-2-yl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121033501
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
CID 121033824
2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121051603
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 9006598
2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 18569662
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121050978
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 18569696
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide (CID 121033388) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide is O=C(CSc1nc2ccccc2s1)NCCn1nc(-c2ccc(F)cc2)ccc1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide?
The InChIKey is XMAAYOHCPWQVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S2/c22-15-7-5-14(6-8-15)16-9-10-20(28)26(25-16)12-11-23-19(27)13-29-21-24-17-3-1-2-4-18(17)30-21/h1-10H,11-13H2,(H,23,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 121033388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).