5-pentyl-1,3-benzothiazol-7-ol

C12H15NOS — CID 91193669

IUPAC5-pentyl-1,3-benzothiazol-7-ol
SMILESCCCCCc1cc(O)c2scnc2c1
InChIInChI=1S/C12H15NOS/c1-2-3-4-5-9-6-10-12(11(14)7-9)15-8-13-10/h6-8,14H,2-5H2,1H3
InChIKeyWKFWKXJWYASKHA-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.73
Rot. Bonds4

About 5-pentyl-1,3-benzothiazol-7-ol

5-pentyl-1,3-benzothiazol-7-ol (PubChem CID 91193669) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 5-pentyl-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name5-pentyl-1,3-benzothiazol-7-ol
PubChem CID91193669
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name5-pentyl-1,3-benzothiazol-7-ol
SMILESCCCCCc1cc(O)c2scnc2c1
InChIInChI=1S/C12H15NOS/c1-2-3-4-5-9-6-10-12(11(14)7-9)15-8-13-10/h6-8,14H,2-5H2,1H3
InChIKeyWKFWKXJWYASKHA-UHFFFAOYSA-N
XLogP3.73
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
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 5-pentyl-1,3-benzothiazol-7-ol?
The IUPAC name of 5-pentyl-1,3-benzothiazol-7-ol (CID 91193669) is 5-pentyl-1,3-benzothiazol-7-ol.
What is the SMILES notation for 5-pentyl-1,3-benzothiazol-7-ol?
The canonical SMILES for 5-pentyl-1,3-benzothiazol-7-ol is CCCCCc1cc(O)c2scnc2c1.
What is the InChIKey of 5-pentyl-1,3-benzothiazol-7-ol?
The InChIKey is WKFWKXJWYASKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-3-4-5-9-6-10-12(11(14)7-9)15-8-13-10/h6-8,14H,2-5H2,1H3.
What are the key properties of 5-pentyl-1,3-benzothiazol-7-ol?
5-pentyl-1,3-benzothiazol-7-ol has a molecular weight of 221.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-1,3-benzothiazol-7-ol is sourced from PubChem (CID 91193669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).