2-methoxy-1,3-benzothiazole-7-carbaldehyde

C9H7NO2S — CID 10845453

IUPAC2-methoxy-1,3-benzothiazole-7-carbaldehyde
SMILESCOc1nc2cccc(C=O)c2s1
InChIInChI=1S/C9H7NO2S/c1-12-9-10-7-4-2-3-6(5-11)8(7)13-9/h2-5H,1H3
InChIKeyVANNDMXZBIWMDP-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.12
Rot. Bonds2

About 2-methoxy-1,3-benzothiazole-7-carbaldehyde

2-methoxy-1,3-benzothiazole-7-carbaldehyde (PubChem CID 10845453) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-methoxy-1,3-benzothiazole-7-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-1,3-benzothiazole-7-carbaldehyde
PubChem CID10845453
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-methoxy-1,3-benzothiazole-7-carbaldehyde
SMILESCOc1nc2cccc(C=O)c2s1
InChIInChI=1S/C9H7NO2S/c1-12-9-10-7-4-2-3-6(5-11)8(7)13-9/h2-5H,1H3
InChIKeyVANNDMXZBIWMDP-UHFFFAOYSA-N
XLogP2.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3-benzothiazole-7-carbaldehyde?
The IUPAC name of 2-methoxy-1,3-benzothiazole-7-carbaldehyde (CID 10845453) is 2-methoxy-1,3-benzothiazole-7-carbaldehyde.
What is the SMILES notation for 2-methoxy-1,3-benzothiazole-7-carbaldehyde?
The canonical SMILES for 2-methoxy-1,3-benzothiazole-7-carbaldehyde is COc1nc2cccc(C=O)c2s1.
What is the InChIKey of 2-methoxy-1,3-benzothiazole-7-carbaldehyde?
The InChIKey is VANNDMXZBIWMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-12-9-10-7-4-2-3-6(5-11)8(7)13-9/h2-5H,1H3.
What are the key properties of 2-methoxy-1,3-benzothiazole-7-carbaldehyde?
2-methoxy-1,3-benzothiazole-7-carbaldehyde has a molecular weight of 193.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3-benzothiazole-7-carbaldehyde is sourced from PubChem (CID 10845453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).