6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine

C11H11BrN2O2S2 — CID 79534163

IUPAC6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine
SMILESO=S1(=O)CCC(Nc2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C11H11BrN2O2S2/c12-7-1-2-9-10(5-7)17-11(14-9)13-8-3-4-18(15,16)6-8/h1-2,5,8H,3-4,6H2,(H,13,14)
InChIKeyRQDICLRABVPFGR-UHFFFAOYSA-N
MW347.26 g/mol
LogP2.66
Rot. Bonds2

About 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine

6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 79534163) has the molecular formula C11H11BrN2O2S2 and a molecular weight of 347.26 g/mol. Its IUPAC name is 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine
PubChem CID79534163
Molecular FormulaC11H11BrN2O2S2
Molecular Weight347.26 g/mol
Exact Mass345.94
IUPAC Name6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine
SMILESO=S1(=O)CCC(Nc2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C11H11BrN2O2S2/c12-7-1-2-9-10(5-7)17-11(14-9)13-8-3-4-18(15,16)6-8/h1-2,5,8H,3-4,6H2,(H,13,14)
InChIKeyRQDICLRABVPFGR-UHFFFAOYSA-N
XLogP2.66
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
CID 45496579
N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79518186
N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519118
6-bromo-N-(3,5-dimethylcyclohexyl)-1,3-benzothiazol-2-amine
CID 79528174
6-bromo-N-(2,3-dihydro-1H-inden-2-yl)-1,3-benzothiazol-2-amine
CID 107853185
N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79516069
N-(2-bicyclo[2.2.1]heptanyl)-6-bromo-1,3-benzothiazol-2-amine
CID 79528609
5-bromo-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 43610482
5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 43373632
N-(4-bromo-2-ethylphenyl)-1,1-dioxothiolan-3-amine
CID 81292372
6-bromo-N-(2-phenylcyclopropyl)-1,3-benzothiazol-2-amine
CID 79524987
(1S,2R,4S)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7117228

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine (CID 79534163) is 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine is O=S1(=O)CCC(Nc2nc3ccc(Br)cc3s2)C1.
What is the InChIKey of 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is RQDICLRABVPFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S2/c12-7-1-2-9-10(5-7)17-11(14-9)13-8-3-4-18(15,16)6-8/h1-2,5,8H,3-4,6H2,(H,13,14).
What are the key properties of 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine?
6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 347.26 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79534163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).