2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one

C18H13N3OS — CID 47060976

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
SMILESO=c1ccc(-c2ccccc2)nn1Cc1nc2ccccc2s1
InChIInChI=1S/C18H13N3OS/c22-18-11-10-14(13-6-2-1-3-7-13)20-21(18)12-17-19-15-8-4-5-9-16(15)23-17/h1-11H,12H2
InChIKeyNGMCUYKPXRNYHD-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.57
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one

2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one (PubChem CID 47060976) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
PubChem CID47060976
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
SMILESO=c1ccc(-c2ccccc2)nn1Cc1nc2ccccc2s1
InChIInChI=1S/C18H13N3OS/c22-18-11-10-14(13-6-2-1-3-7-13)20-21(18)12-17-19-15-8-4-5-9-16(15)23-17/h1-11H,12H2
InChIKeyNGMCUYKPXRNYHD-UHFFFAOYSA-N
XLogP3.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884456
2-[(2-fluorophenyl)methyl]-6-phenylpyridazin-3-one
CID 6461113
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55883158
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
1-(1,3-benzothiazol-2-ylmethyl)-N,N-diethyl-6-oxopyridine-3-sulfonamide
CID 27277189
2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801756
2-[(4,5-diphenyl-1,3-thiazol-2-yl)methyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
CID 139890304
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
3-methyl-7-[(6-oxo-3-phenylpyridazin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51120862
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde
CID 104631548

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one (CID 47060976) is 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one is O=c1ccc(-c2ccccc2)nn1Cc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one?
The InChIKey is NGMCUYKPXRNYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c22-18-11-10-14(13-6-2-1-3-7-13)20-21(18)12-17-19-15-8-4-5-9-16(15)23-17/h1-11H,12H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one?
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one has a molecular weight of 319.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one is sourced from PubChem (CID 47060976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).