3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C16H15N3O2S — CID 122673512

IUPAC3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(c3nc4ccccc4s3)=CC1C2
InChIInChI=1S/C16H15N3O2S/c1-2-7-21-19-12-8-11(9-18(10-12)16(19)20)15-17-13-5-3-4-6-14(13)22-15/h2-6,8,12H,1,7,9-10H2
InChIKeyXIXZDBRQVSAIDE-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.92
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 122673512) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID122673512
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(c3nc4ccccc4s3)=CC1C2
InChIInChI=1S/C16H15N3O2S/c1-2-7-21-19-12-8-11(9-18(10-12)16(19)20)15-17-13-5-3-4-6-14(13)22-15/h2-6,8,12H,1,7,9-10H2
InChIKeyXIXZDBRQVSAIDE-UHFFFAOYSA-N
XLogP2.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 122673552
5-(1,3-benzothiazol-2-yl)-1-benzyl-2,6-dihydropyridin-3-one
CID 122673577
4-(hydroxymethyl)-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
CID 146313344
4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one
CID 122188444
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
4-(1,3-benzothiazol-2-yl)-5-imino-1-prop-2-enyl-2H-pyrrol-3-ol
CID 135398800
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]prop-2-en-1-amine
CID 43215838
(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 58797784
8-(1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 139996912
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879989
(3S)-1-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068376

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 122673512) is 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC(c3nc4ccccc4s3)=CC1C2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is XIXZDBRQVSAIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-7-21-19-12-8-11(9-18(10-12)16(19)20)15-17-13-5-3-4-6-14(13)22-15/h2-6,8,12H,1,7,9-10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 313.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 122673512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).