3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one

C12H13NOS — CID 102171985

IUPAC3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one
SMILESC=C[C@@H](CC)n1c(=O)sc2ccccc21
InChIInChI=1S/C12H13NOS/c1-3-9(4-2)13-10-7-5-6-8-11(10)15-12(13)14/h3,5-9H,1,4H2,2H3/t9-/m0/s1
InChIKeyCNJGPUNVTVEAOA-VIFPVBQESA-N
MW219.31 g/mol
LogP3.20
Rot. Bonds3

About 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one

3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one (PubChem CID 102171985) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one
PubChem CID102171985
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one
SMILESC=C[C@@H](CC)n1c(=O)sc2ccccc21
InChIInChI=1S/C12H13NOS/c1-3-9(4-2)13-10-7-5-6-8-11(10)15-12(13)14/h3,5-9H,1,4H2,2H3/t9-/m0/s1
InChIKeyCNJGPUNVTVEAOA-VIFPVBQESA-N
XLogP3.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one (CID 102171985) is 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one is C=C[C@@H](CC)n1c(=O)sc2ccccc21.
What is the InChIKey of 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one?
The InChIKey is CNJGPUNVTVEAOA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-9(4-2)13-10-7-5-6-8-11(10)15-12(13)14/h3,5-9H,1,4H2,2H3/t9-/m0/s1.
What are the key properties of 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one?
3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one has a molecular weight of 219.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-pent-1-en-3-yl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 102171985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).