4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

C8H9NOS — CID 23301518

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)CCCC2
InChIInChI=1S/C8H9NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h5H,1-4H2
InChIKeyDKERWJOGOMSSOG-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.83
Rot. Bonds1

About 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde (PubChem CID 23301518) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
PubChem CID23301518
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)CCCC2
InChIInChI=1S/C8H9NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h5H,1-4H2
InChIKeyDKERWJOGOMSSOG-UHFFFAOYSA-N
XLogP1.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.83
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 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde (CID 23301518) is 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde is O=Cc1nc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is DKERWJOGOMSSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h5H,1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 167.23 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 23301518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).