3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one

C10H9NOS — CID 14147056

IUPAC3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESO=C1CCC2Sc3ccccc3N12
InChIInChI=1S/C10H9NOS/c12-9-5-6-10-11(9)7-3-1-2-4-8(7)13-10/h1-4,10H,5-6H2
InChIKeyJGFOXLVYKUZDRA-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.25
Rot. Bonds

About 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one

3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one (PubChem CID 14147056) has the molecular formula C10H9NOS and a molecular weight of 191.26 g/mol. Its IUPAC name is 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one
PubChem CID14147056
Molecular FormulaC10H9NOS
Molecular Weight191.26 g/mol
Exact Mass191.04
IUPAC Name3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESO=C1CCC2Sc3ccccc3N12
InChIInChI=1S/C10H9NOS/c12-9-5-6-10-11(9)7-3-1-2-4-8(7)13-10/h1-4,10H,5-6H2
InChIKeyJGFOXLVYKUZDRA-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one?
The IUPAC name of 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one (CID 14147056) is 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one.
What is the SMILES notation for 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one?
The canonical SMILES for 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one is O=C1CCC2Sc3ccccc3N12.
What is the InChIKey of 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one?
The InChIKey is JGFOXLVYKUZDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c12-9-5-6-10-11(9)7-3-1-2-4-8(7)13-10/h1-4,10H,5-6H2.
What are the key properties of 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one?
3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one has a molecular weight of 191.26 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a-dihydro-2H-pyrrolo[2,1-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 14147056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).