3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one

C15H11N3O3S2 — CID 4783770

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one
SMILESO=C1c2ccccc2S(=O)(=O)NN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H11N3O3S2/c19-15-10-5-1-4-8-13(10)23(20,21)17-18(15)9-14-16-11-6-2-3-7-12(11)22-14/h1-8,17H,9H2
InChIKeyKZTVNPWZJZAMDV-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.15
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one

3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one (PubChem CID 4783770) has the molecular formula C15H11N3O3S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one
PubChem CID4783770
Molecular FormulaC15H11N3O3S2
Molecular Weight345.41 g/mol
Exact Mass345.02
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one
SMILESO=C1c2ccccc2S(=O)(=O)NN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H11N3O3S2/c19-15-10-5-1-4-8-13(10)23(20,21)17-18(15)9-14-16-11-6-2-3-7-12(11)22-14/h1-8,17H,9H2
InChIKeyKZTVNPWZJZAMDV-UHFFFAOYSA-N
XLogP2.15
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 141144266
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
CID 72926617
1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
CID 104632279
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
1-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazolidin-2-one
CID 95585798
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
CID 168700336
2-ethyl-1,3-benzothiazole
CID 123878265
3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one (CID 4783770) is 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one is O=C1c2ccccc2S(=O)(=O)NN1Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one?
The InChIKey is KZTVNPWZJZAMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S2/c19-15-10-5-1-4-8-13(10)23(20,21)17-18(15)9-14-16-11-6-2-3-7-12(11)22-14/h1-8,17H,9H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one?
3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one has a molecular weight of 345.41 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one is sourced from PubChem (CID 4783770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).