2-pentyl-5H-1,3-benzothiazol-4-one

C12H15NOS — CID 70492419

IUPAC2-pentyl-5H-1,3-benzothiazol-4-one
SMILESCCCCCc1nc2c(s1)C=CCC2=O
InChIInChI=1S/C12H15NOS/c1-2-3-4-8-11-13-12-9(14)6-5-7-10(12)15-11/h5,7H,2-4,6,8H2,1H3
InChIKeyJYOBIINXLSBVME-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.48
Rot. Bonds4

About 2-pentyl-5H-1,3-benzothiazol-4-one

2-pentyl-5H-1,3-benzothiazol-4-one (PubChem CID 70492419) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-pentyl-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-pentyl-5H-1,3-benzothiazol-4-one
PubChem CID70492419
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-pentyl-5H-1,3-benzothiazol-4-one
SMILESCCCCCc1nc2c(s1)C=CCC2=O
InChIInChI=1S/C12H15NOS/c1-2-3-4-8-11-13-12-9(14)6-5-7-10(12)15-11/h5,7H,2-4,6,8H2,1H3
InChIKeyJYOBIINXLSBVME-UHFFFAOYSA-N
XLogP3.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-pentyl-5H-1,3-benzothiazol-4-one (CID 70492419) is 2-pentyl-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-pentyl-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-pentyl-5H-1,3-benzothiazol-4-one is CCCCCc1nc2c(s1)C=CCC2=O.
What is the InChIKey of 2-pentyl-5H-1,3-benzothiazol-4-one?
The InChIKey is JYOBIINXLSBVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-3-4-8-11-13-12-9(14)6-5-7-10(12)15-11/h5,7H,2-4,6,8H2,1H3.
What are the key properties of 2-pentyl-5H-1,3-benzothiazol-4-one?
2-pentyl-5H-1,3-benzothiazol-4-one has a molecular weight of 221.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 70492419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).