2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C21H17ClN4O3S — CID 121051667

IUPAC2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)Cn3nc(-c4ccc(Cl)cc4)ccc3=O)sc2c1
InChIInChI=1S/C21H17ClN4O3S/c1-2-29-15-7-8-17-18(11-15)30-21(23-17)24-19(27)12-26-20(28)10-9-16(25-26)13-3-5-14(22)6-4-13/h3-11H,2,12H2,1H3,(H,23,24,27)
InChIKeyQEMPPERVWAWWBG-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.21
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 121051667) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID121051667
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)Cn3nc(-c4ccc(Cl)cc4)ccc3=O)sc2c1
InChIInChI=1S/C21H17ClN4O3S/c1-2-29-15-7-8-17-18(11-15)30-21(23-17)24-19(27)12-26-20(28)10-9-16(25-26)13-3-5-14(22)6-4-13/h3-11H,2,12H2,1H3,(H,23,24,27)
InChIKeyQEMPPERVWAWWBG-UHFFFAOYSA-N
XLogP4.21
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050342
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051541
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 7663227
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 24674567
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide
CID 121050569
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 121051625
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7662212
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25470450
2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 30935983

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 121051667) is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)Cn3nc(-c4ccc(Cl)cc4)ccc3=O)sc2c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is QEMPPERVWAWWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-2-29-15-7-8-17-18(11-15)30-21(23-17)24-19(27)12-26-20(28)10-9-16(25-26)13-3-5-14(22)6-4-13/h3-11H,2,12H2,1H3,(H,23,24,27).
What are the key properties of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 440.91 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 121051667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).