bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C26H20N6O6S3 — CID 122673552

IUPACbis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC(c3nc4ccccc4s3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(c3nc4ccccc4s3)=CC1C2
InChIInChI=1S/C26H20N6O6S3/c33-25-29-11-15(23-27-19-5-1-3-7-21(19)39-23)9-17(13-29)31(25)37-41(35,36)38-32-18-10-16(12-30(14-18)26(32)34)24-28-20-6-2-4-8-22(20)40-24/h1-10,17-18H,11-14H2
InChIKeyGJYMVPYIBWVKOJ-UHFFFAOYSA-N
MW608.68 g/mol
LogP3.72
Rot. Bonds6

About bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 122673552) has the molecular formula C26H20N6O6S3 and a molecular weight of 608.68 g/mol. Its IUPAC name is bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namebis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID122673552
Molecular FormulaC26H20N6O6S3
Molecular Weight608.68 g/mol
Exact Mass608.06
IUPAC Namebis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC(c3nc4ccccc4s3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(c3nc4ccccc4s3)=CC1C2
InChIInChI=1S/C26H20N6O6S3/c33-25-29-11-15(23-27-19-5-1-3-7-21(19)39-23)9-17(13-29)31(25)37-41(35,36)38-32-18-10-16(12-30(14-18)26(32)34)24-28-20-6-2-4-8-22(20)40-24/h1-10,17-18H,11-14H2
InChIKeyGJYMVPYIBWVKOJ-UHFFFAOYSA-N
XLogP3.72
TPSA125.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 122673552) is bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is O=C1N2CC(c3nc4ccccc4s3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(c3nc4ccccc4s3)=CC1C2.
What is the InChIKey of bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is GJYMVPYIBWVKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O6S3/c33-25-29-11-15(23-27-19-5-1-3-7-21(19)39-23)9-17(13-29)31(25)37-41(35,36)38-32-18-10-16(12-30(14-18)26(32)34)24-28-20-6-2-4-8-22(20)40-24/h1-10,17-18H,11-14H2.
What are the key properties of bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 608.68 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(1,3-benzothiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 122673552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).