spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one

C17H14N2OS — CID 2969065

IUPACspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one
SMILESO=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2
InChIInChI=1S/C17H14N2OS/c20-16-17(18-13-8-1-2-9-14(13)21-17)12-7-3-5-11-6-4-10-19(16)15(11)12/h1-3,5,7-9,18H,4,6,10H2
InChIKeyRTPJIANPZOSOFC-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.35
Rot. Bonds

About spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one

spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one (PubChem CID 2969065) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one.

Molecular Properties

Compound Namespiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one
PubChem CID2969065
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Namespiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one
SMILESO=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2
InChIInChI=1S/C17H14N2OS/c20-16-17(18-13-8-1-2-9-14(13)21-17)12-7-3-5-11-6-4-10-19(16)15(11)12/h1-3,5,7-9,18H,4,6,10H2
InChIKeyRTPJIANPZOSOFC-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one?
The IUPAC name of spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one (CID 2969065) is spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one.
What is the SMILES notation for spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one?
The canonical SMILES for spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one is O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2.
What is the InChIKey of spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one?
The InChIKey is RTPJIANPZOSOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c20-16-17(18-13-8-1-2-9-14(13)21-17)12-7-3-5-11-6-4-10-19(16)15(11)12/h1-3,5,7-9,18H,4,6,10H2.
What are the key properties of spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one?
spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one has a molecular weight of 294.38 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one is sourced from PubChem (CID 2969065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).