2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide

C15H12N2O2S2 — CID 141144266

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H12N2O2S2/c18-21(19)14-8-4-1-5-11(14)9-17(21)10-15-16-12-6-2-3-7-13(12)20-15/h1-8H,9-10H2
InChIKeyAFOSRRGFILUKRW-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.00
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide

2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 141144266) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID141144266
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1Cc1nc2ccccc2s1
InChIInChI=1S/C15H12N2O2S2/c18-21(19)14-8-4-1-5-11(14)9-17(21)10-15-16-12-6-2-3-7-13(12)20-15/h1-8H,9-10H2
InChIKeyAFOSRRGFILUKRW-UHFFFAOYSA-N
XLogP3.00
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one
CID 4783770
2-ethyl-1,3-benzothiazole
CID 123878265
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
CID 168700336
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
CID 72926617
2-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 79826120
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde
CID 104631548
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 43512900
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide (CID 141144266) is 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide is O=S1(=O)c2ccccc2CN1Cc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is AFOSRRGFILUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c18-21(19)14-8-4-1-5-11(14)9-17(21)10-15-16-12-6-2-3-7-13(12)20-15/h1-8H,9-10H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide?
2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 316.41 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 141144266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).