5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde

C11H11NOS — CID 174861521

IUPAC5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde
SMILESCC(C)c1ccc2snc(C=O)c2c1
InChIInChI=1S/C11H11NOS/c1-7(2)8-3-4-11-9(5-8)10(6-13)12-14-11/h3-7H,1-2H3
InChIKeyBBADFZKRQQWUFJ-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.23
Rot. Bonds2

About 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde

5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde (PubChem CID 174861521) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde.

Molecular Properties

Compound Name5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde
PubChem CID174861521
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde
SMILESCC(C)c1ccc2snc(C=O)c2c1
InChIInChI=1S/C11H11NOS/c1-7(2)8-3-4-11-9(5-8)10(6-13)12-14-11/h3-7H,1-2H3
InChIKeyBBADFZKRQQWUFJ-UHFFFAOYSA-N
XLogP3.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde?
The IUPAC name of 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde (CID 174861521) is 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde.
What is the SMILES notation for 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde?
The canonical SMILES for 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde is CC(C)c1ccc2snc(C=O)c2c1.
What is the InChIKey of 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde?
The InChIKey is BBADFZKRQQWUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-7(2)8-3-4-11-9(5-8)10(6-13)12-14-11/h3-7H,1-2H3.
What are the key properties of 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde?
5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde has a molecular weight of 205.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,2-benzothiazole-3-carbaldehyde is sourced from PubChem (CID 174861521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).