5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one

C18H16BCl2N3OS2 — CID 157185278

IUPAC5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2nc3cc(C)ccc3s2)c(=O)c2c(Cl)sc(Cl)c12
InChIInChI=1S/C18H16BCl2N3OS2/c1-9-4-5-12-10(6-9)22-13(26-12)8-24-18(25)15-14(16(20)27-17(15)21)11(23-24)7-19(2)3/h4-6H,7-8H2,1-3H3
InChIKeyZIOJFEFENOLWBK-UHFFFAOYSA-N
MW436.20 g/mol
LogP5.57
Rot. Bonds4

About 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one

5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one (PubChem CID 157185278) has the molecular formula C18H16BCl2N3OS2 and a molecular weight of 436.20 g/mol. Its IUPAC name is 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
PubChem CID157185278
Molecular FormulaC18H16BCl2N3OS2
Molecular Weight436.20 g/mol
Exact Mass435.02
IUPAC Name5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
SMILESCB(C)Cc1nn(Cc2nc3cc(C)ccc3s2)c(=O)c2c(Cl)sc(Cl)c12
InChIInChI=1S/C18H16BCl2N3OS2/c1-9-4-5-12-10(6-9)22-13(26-12)8-24-18(25)15-14(16(20)27-17(15)21)11(23-24)7-19(2)3/h4-6H,7-8H2,1-3H3
InChIKeyZIOJFEFENOLWBK-UHFFFAOYSA-N
XLogP5.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.20
LogP ≤ 55.57
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

3-(1,3-benzothiazol-2-ylmethyl)-1-(dimethylboranylmethyl)thieno[3,4-d]pyridazin-4-one
CID 157185275
1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
CID 157185276
5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 62309454
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
CID 14810695
3-chloro-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 22148883
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one
CID 166307290
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
(2S)-2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)propanoic acid
CID 57034889
8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one
CID 90336359
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium
CID 158668690

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The IUPAC name of 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one (CID 157185278) is 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The canonical SMILES for 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one is CB(C)Cc1nn(Cc2nc3cc(C)ccc3s2)c(=O)c2c(Cl)sc(Cl)c12.
What is the InChIKey of 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
The InChIKey is ZIOJFEFENOLWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BCl2N3OS2/c1-9-4-5-12-10(6-9)22-13(26-12)8-24-18(25)15-14(16(20)27-17(15)21)11(23-24)7-19(2)3/h4-6H,7-8H2,1-3H3.
What are the key properties of 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one?
5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one has a molecular weight of 436.20 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-1-(dimethylboranylmethyl)-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]thieno[3,4-d]pyridazin-4-one is sourced from PubChem (CID 157185278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).