5H-1,4-benzothiazepine-4-carbaldehyde

C10H9NOS — CID 174265637

IUPAC5H-1,4-benzothiazepine-4-carbaldehyde
SMILESO=CN1C=CSc2ccccc2C1
InChIInChI=1S/C10H9NOS/c12-8-11-5-6-13-10-4-2-1-3-9(10)7-11/h1-6,8H,7H2
InChIKeyICSNRFOSAIOXKQ-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.22
Rot. Bonds1

About 5H-1,4-benzothiazepine-4-carbaldehyde

5H-1,4-benzothiazepine-4-carbaldehyde (PubChem CID 174265637) has the molecular formula C10H9NOS and a molecular weight of 191.26 g/mol. Its IUPAC name is 5H-1,4-benzothiazepine-4-carbaldehyde.

Molecular Properties

Compound Name5H-1,4-benzothiazepine-4-carbaldehyde
PubChem CID174265637
Molecular FormulaC10H9NOS
Molecular Weight191.26 g/mol
Exact Mass191.04
IUPAC Name5H-1,4-benzothiazepine-4-carbaldehyde
SMILESO=CN1C=CSc2ccccc2C1
InChIInChI=1S/C10H9NOS/c12-8-11-5-6-13-10-4-2-1-3-9(10)7-11/h1-6,8H,7H2
InChIKeyICSNRFOSAIOXKQ-UHFFFAOYSA-N
XLogP2.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5H-1,4-benzothiazepine-4-carbaldehyde?
The IUPAC name of 5H-1,4-benzothiazepine-4-carbaldehyde (CID 174265637) is 5H-1,4-benzothiazepine-4-carbaldehyde.
What is the SMILES notation for 5H-1,4-benzothiazepine-4-carbaldehyde?
The canonical SMILES for 5H-1,4-benzothiazepine-4-carbaldehyde is O=CN1C=CSc2ccccc2C1.
What is the InChIKey of 5H-1,4-benzothiazepine-4-carbaldehyde?
The InChIKey is ICSNRFOSAIOXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c12-8-11-5-6-13-10-4-2-1-3-9(10)7-11/h1-6,8H,7H2.
What are the key properties of 5H-1,4-benzothiazepine-4-carbaldehyde?
5H-1,4-benzothiazepine-4-carbaldehyde has a molecular weight of 191.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,4-benzothiazepine-4-carbaldehyde is sourced from PubChem (CID 174265637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).