2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde

C17H14ClNO2S — CID 89302922

IUPAC2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde
SMILESO=CCN1C(=O)CC(c2ccc(Cl)cc2)Sc2ccccc21
InChIInChI=1S/C17H14ClNO2S/c18-13-7-5-12(6-8-13)16-11-17(21)19(9-10-20)14-3-1-2-4-15(14)22-16/h1-8,10,16H,9,11H2
InChIKeyRANGYZOWHAGIGM-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.11
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde

2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde (PubChem CID 89302922) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde
PubChem CID89302922
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde
SMILESO=CCN1C(=O)CC(c2ccc(Cl)cc2)Sc2ccccc21
InChIInChI=1S/C17H14ClNO2S/c18-13-7-5-12(6-8-13)16-11-17(21)19(9-10-20)14-3-1-2-4-15(14)22-16/h1-8,10,16H,9,11H2
InChIKeyRANGYZOWHAGIGM-UHFFFAOYSA-N
XLogP4.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.11
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 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde?
The IUPAC name of 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde (CID 89302922) is 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde is O=CCN1C(=O)CC(c2ccc(Cl)cc2)Sc2ccccc21.
What is the InChIKey of 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde?
The InChIKey is RANGYZOWHAGIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c18-13-7-5-12(6-8-13)16-11-17(21)19(9-10-20)14-3-1-2-4-15(14)22-16/h1-8,10,16H,9,11H2.
What are the key properties of 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde?
2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde has a molecular weight of 331.82 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde is sourced from PubChem (CID 89302922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).