2H-pyrrolo[3,2-f][1,3]benzothiazole

C9H6N2S — CID 45077423

IUPAC2H-pyrrolo[3,2-f][1,3]benzothiazole
SMILESC1=Cc2cc3c(cc2=N1)SCN=3
InChIInChI=1S/C9H6N2S/c1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4H,5H2
InChIKeyCMESBQADLBHGPY-UHFFFAOYSA-N
MW174.23 g/mol
LogP0.97
Rot. Bonds

About 2H-pyrrolo[3,2-f][1,3]benzothiazole

2H-pyrrolo[3,2-f][1,3]benzothiazole (PubChem CID 45077423) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 2H-pyrrolo[3,2-f][1,3]benzothiazole.

Molecular Properties

Compound Name2H-pyrrolo[3,2-f][1,3]benzothiazole
PubChem CID45077423
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name2H-pyrrolo[3,2-f][1,3]benzothiazole
SMILESC1=Cc2cc3c(cc2=N1)SCN=3
InChIInChI=1S/C9H6N2S/c1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4H,5H2
InChIKeyCMESBQADLBHGPY-UHFFFAOYSA-N
XLogP0.97
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrrolo[3,2-f][1,3]benzothiazole?
The IUPAC name of 2H-pyrrolo[3,2-f][1,3]benzothiazole (CID 45077423) is 2H-pyrrolo[3,2-f][1,3]benzothiazole.
What is the SMILES notation for 2H-pyrrolo[3,2-f][1,3]benzothiazole?
The canonical SMILES for 2H-pyrrolo[3,2-f][1,3]benzothiazole is C1=Cc2cc3c(cc2=N1)SCN=3.
What is the InChIKey of 2H-pyrrolo[3,2-f][1,3]benzothiazole?
The InChIKey is CMESBQADLBHGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4H,5H2.
What are the key properties of 2H-pyrrolo[3,2-f][1,3]benzothiazole?
2H-pyrrolo[3,2-f][1,3]benzothiazole has a molecular weight of 174.23 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrrolo[3,2-f][1,3]benzothiazole is sourced from PubChem (CID 45077423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).