3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one

C17H16BN3OS2 — CID 157185275

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cscc12
InChIInChI=1S/C17H16BN3OS2/c1-18(2)7-14-11-9-23-10-12(11)17(22)21(20-14)8-16-19-13-5-3-4-6-15(13)24-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXFBOHHWEYODHEG-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.95
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one

3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one (PubChem CID 157185275) has the molecular formula C17H16BN3OS2 and a molecular weight of 353.28 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one
PubChem CID157185275
Molecular FormulaC17H16BN3OS2
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cscc12
InChIInChI=1S/C17H16BN3OS2/c1-18(2)7-14-11-9-23-10-12(11)17(22)21(20-14)8-16-19-13-5-3-4-6-15(13)24-16/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXFBOHHWEYODHEG-UHFFFAOYSA-N
XLogP3.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
CID 157185278
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685839
1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole
CID 47770852
1-[2-(1,3-benzothiazol-2-ylmethyl)pyrazol-3-yl]-N-methylmethanamine
CID 104632145
1-(1,3-benzothiazol-2-ylmethyl)-N,N-diethyl-6-oxopyridine-3-sulfonamide
CID 27277189
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 104632290
ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
CID 14810695
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 121049327

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one (CID 157185275) is 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one is CB(C)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cscc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one?
The InChIKey is XFBOHHWEYODHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BN3OS2/c1-18(2)7-14-11-9-23-10-12(11)17(22)21(20-14)8-16-19-13-5-3-4-6-15(13)24-16/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one?
3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one has a molecular weight of 353.28 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one is sourced from PubChem (CID 157185275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).