pyrrolo[2,3-f][1,3]benzothiazol-2-one

C9H4N2OS — CID 90150708

IUPACpyrrolo[2,3-f][1,3]benzothiazol-2-one
SMILESO=C1N=c2cc3c(cc2S1)=CC=N3
InChIInChI=1S/C9H4N2OS/c12-9-11-7-4-6-5(1-2-10-6)3-8(7)13-9/h1-4H
InChIKeyUBSSJFBFQOSIBL-UHFFFAOYSA-N
MW188.21 g/mol
LogP1.03
Rot. Bonds

About pyrrolo[2,3-f][1,3]benzothiazol-2-one

pyrrolo[2,3-f][1,3]benzothiazol-2-one (PubChem CID 90150708) has the molecular formula C9H4N2OS and a molecular weight of 188.21 g/mol. Its IUPAC name is pyrrolo[2,3-f][1,3]benzothiazol-2-one.

Molecular Properties

Compound Namepyrrolo[2,3-f][1,3]benzothiazol-2-one
PubChem CID90150708
Molecular FormulaC9H4N2OS
Molecular Weight188.21 g/mol
Exact Mass188.00
IUPAC Namepyrrolo[2,3-f][1,3]benzothiazol-2-one
SMILESO=C1N=c2cc3c(cc2S1)=CC=N3
InChIInChI=1S/C9H4N2OS/c12-9-11-7-4-6-5(1-2-10-6)3-8(7)13-9/h1-4H
InChIKeyUBSSJFBFQOSIBL-UHFFFAOYSA-N
XLogP1.03
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolo[2,3-f][1,3]benzothiazol-2-one?
The IUPAC name of pyrrolo[2,3-f][1,3]benzothiazol-2-one (CID 90150708) is pyrrolo[2,3-f][1,3]benzothiazol-2-one.
What is the SMILES notation for pyrrolo[2,3-f][1,3]benzothiazol-2-one?
The canonical SMILES for pyrrolo[2,3-f][1,3]benzothiazol-2-one is O=C1N=c2cc3c(cc2S1)=CC=N3.
What is the InChIKey of pyrrolo[2,3-f][1,3]benzothiazol-2-one?
The InChIKey is UBSSJFBFQOSIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2OS/c12-9-11-7-4-6-5(1-2-10-6)3-8(7)13-9/h1-4H.
What are the key properties of pyrrolo[2,3-f][1,3]benzothiazol-2-one?
pyrrolo[2,3-f][1,3]benzothiazol-2-one has a molecular weight of 188.21 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[2,3-f][1,3]benzothiazol-2-one is sourced from PubChem (CID 90150708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).