4,6-dichloro-1,3-benzothiazole-2-carbaldehyde

C8H3Cl2NOS — CID 96599302

IUPAC4,6-dichloro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(Cl)cc(Cl)cc2s1
InChIInChI=1S/C8H3Cl2NOS/c9-4-1-5(10)8-6(2-4)13-7(3-12)11-8/h1-3H
InChIKeyUIEDVHHHXLMEBQ-UHFFFAOYSA-N
MW232.09 g/mol
LogP3.42
Rot. Bonds1

About 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde

4,6-dichloro-1,3-benzothiazole-2-carbaldehyde (PubChem CID 96599302) has the molecular formula C8H3Cl2NOS and a molecular weight of 232.09 g/mol. Its IUPAC name is 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name4,6-dichloro-1,3-benzothiazole-2-carbaldehyde
PubChem CID96599302
Molecular FormulaC8H3Cl2NOS
Molecular Weight232.09 g/mol
Exact Mass230.93
IUPAC Name4,6-dichloro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(Cl)cc(Cl)cc2s1
InChIInChI=1S/C8H3Cl2NOS/c9-4-1-5(10)8-6(2-4)13-7(3-12)11-8/h1-3H
InChIKeyUIEDVHHHXLMEBQ-UHFFFAOYSA-N
XLogP3.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.09
LogP ≤ 53.42
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 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde (CID 96599302) is 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde is O=Cc1nc2c(Cl)cc(Cl)cc2s1.
What is the InChIKey of 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is UIEDVHHHXLMEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NOS/c9-4-1-5(10)8-6(2-4)13-7(3-12)11-8/h1-3H.
What are the key properties of 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde?
4,6-dichloro-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 232.09 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 96599302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).