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

C9H9NO2S — CID 174947594

IUPAC2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde
SMILESCOC1(C=O)Nc2ccccc2S1
InChIInChI=1S/C9H9NO2S/c1-12-9(6-11)10-7-4-2-3-5-8(7)13-9/h2-6,10H,1H3
InChIKeyMRYXRWUEDGVZHD-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.70
Rot. Bonds2

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

2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde (PubChem CID 174947594) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde
PubChem CID174947594
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde
SMILESCOC1(C=O)Nc2ccccc2S1
InChIInChI=1S/C9H9NO2S/c1-12-9(6-11)10-7-4-2-3-5-8(7)13-9/h2-6,10H,1H3
InChIKeyMRYXRWUEDGVZHD-UHFFFAOYSA-N
XLogP1.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-3H-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde (CID 174947594) is 2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde is COC1(C=O)Nc2ccccc2S1.
What is the InChIKey of 2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is MRYXRWUEDGVZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-12-9(6-11)10-7-4-2-3-5-8(7)13-9/h2-6,10H,1H3.
What are the key properties of 2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde?
2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 195.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3H-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 174947594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).