9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one

C11H8N4OS2 — CID 53321415

IUPAC9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
SMILES[N-]=[N+]=Nc1ccc2sc3c(c2c1)SCCNC3=O
InChIInChI=1S/C11H8N4OS2/c12-15-14-6-1-2-8-7(5-6)9-10(18-8)11(16)13-3-4-17-9/h1-2,5H,3-4H2,(H,13,16)
InChIKeyJXJQWEXEIMCLAU-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.68
Rot. Bonds1

About 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one

9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one (PubChem CID 53321415) has the molecular formula C11H8N4OS2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
PubChem CID53321415
Molecular FormulaC11H8N4OS2
Molecular Weight276.35 g/mol
Exact Mass276.01
IUPAC Name9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
SMILES[N-]=[N+]=Nc1ccc2sc3c(c2c1)SCCNC3=O
InChIInChI=1S/C11H8N4OS2/c12-15-14-6-1-2-8-7(5-6)9-10(18-8)11(16)13-3-4-17-9/h1-2,5H,3-4H2,(H,13,16)
InChIKeyJXJQWEXEIMCLAU-UHFFFAOYSA-N
XLogP3.68
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one (CID 53321415) is 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one is [N-]=[N+]=Nc1ccc2sc3c(c2c1)SCCNC3=O.
What is the InChIKey of 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
The InChIKey is JXJQWEXEIMCLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS2/c12-15-14-6-1-2-8-7(5-6)9-10(18-8)11(16)13-3-4-17-9/h1-2,5H,3-4H2,(H,13,16).
What are the key properties of 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one has a molecular weight of 276.35 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azido-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 53321415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).