7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one

C11H6N2O4S2 — CID 135553570

IUPAC7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one
SMILESO=C1OOC12CSC(c1nc3ccc(O)cc3s1)=N2
InChIInChI=1S/C11H6N2O4S2/c14-5-1-2-6-7(3-5)19-8(12-6)9-13-11(4-18-9)10(15)16-17-11/h1-3,14H,4H2
InChIKeySGSVGKXZUSJOKI-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.68
Rot. Bonds1

About 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one

7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one (PubChem CID 135553570) has the molecular formula C11H6N2O4S2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one.

Molecular Properties

Compound Name7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one
PubChem CID135553570
Molecular FormulaC11H6N2O4S2
Molecular Weight294.31 g/mol
Exact Mass293.98
IUPAC Name7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one
SMILESO=C1OOC12CSC(c1nc3ccc(O)cc3s1)=N2
InChIInChI=1S/C11H6N2O4S2/c14-5-1-2-6-7(3-5)19-8(12-6)9-13-11(4-18-9)10(15)16-17-11/h1-3,14H,4H2
InChIKeySGSVGKXZUSJOKI-UHFFFAOYSA-N
XLogP1.68
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-1,3-benzothiazol-6-ol
CID 16734166
2-(5-aminocyclohepta-1,4,6-trien-1-yl)-1,3-benzothiazol-6-ol
CID 143177380
2-(2-aminophenyl)-1,3-benzothiazol-6-ol
CID 149215571
methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate
CID 177484309
2-fluoro-1,3-benzothiazol-6-ol
CID 91882966
acetic acid;2-chloro-1,3-benzothiazol-6-ol
CID 70388805
2-(1-aminocyclopropyl)-1,3-benzothiazol-6-ol
CID 84779151
2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
CID 102106626
2-[[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]methylidene]propanedinitrile
CID 122435518
2-[4-[3-bromopropoxy(methoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-ol;ethane
CID 143944754
2-(6-amino-1,3-benzothiazol-2-yl)-1,3-thiazol-4-one
CID 59414095
2-(4-methoxy-1,3-thiazol-2-yl)-1,3-benzothiazol-6-ol
CID 136716732

Frequently Asked Questions

What is the IUPAC name of 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one?
The IUPAC name of 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one (CID 135553570) is 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one.
What is the SMILES notation for 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one?
The canonical SMILES for 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one is O=C1OOC12CSC(c1nc3ccc(O)cc3s1)=N2.
What is the InChIKey of 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one?
The InChIKey is SGSVGKXZUSJOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O4S2/c14-5-1-2-6-7(3-5)19-8(12-6)9-13-11(4-18-9)10(15)16-17-11/h1-3,14H,4H2.
What are the key properties of 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one?
7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one has a molecular weight of 294.31 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one is sourced from PubChem (CID 135553570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).