3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde

C22H18ClNOS — CID 174769497

IUPAC3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
SMILESO=CC1c2ccccc2SC(c2ccccc2Cl)N1Cc1ccccc1
InChIInChI=1S/C22H18ClNOS/c23-19-12-6-4-10-17(19)22-24(14-16-8-2-1-3-9-16)20(15-25)18-11-5-7-13-21(18)26-22/h1-13,15,20,22H,14H2
InChIKeyRGPYHEJEDCATSR-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.89
Rot. Bonds4

About 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde

3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde (PubChem CID 174769497) has the molecular formula C22H18ClNOS and a molecular weight of 379.91 g/mol. Its IUPAC name is 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde.

Molecular Properties

Compound Name3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
PubChem CID174769497
Molecular FormulaC22H18ClNOS
Molecular Weight379.91 g/mol
Exact Mass379.08
IUPAC Name3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
SMILESO=CC1c2ccccc2SC(c2ccccc2Cl)N1Cc1ccccc1
InChIInChI=1S/C22H18ClNOS/c23-19-12-6-4-10-17(19)22-24(14-16-8-2-1-3-9-16)20(15-25)18-11-5-7-13-21(18)26-22/h1-13,15,20,22H,14H2
InChIKeyRGPYHEJEDCATSR-UHFFFAOYSA-N
XLogP5.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174569973
3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
CID 174638442
2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde
CID 174540012
2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol
CID 10968639
(4R,5S)-3-benzyl-5-(2-chlorophenyl)-4-hydroxy-1,3-oxazolidin-2-one
CID 68641056
1-benzyl-4-methylazetidine-2-carbaldehyde
CID 59908727
9H-thioxanthene-9-carbaldehyde
CID 19958681
(3R,4S)-3-amino-1-benzyl-4-(2-chlorophenyl)azetidin-2-one
CID 124504268
1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
CID 174668949
(6R)-1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
CID 174668948
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
1-[(3-chlorophenyl)methyl]-5-phenylimidazolidine-2-carbaldehyde
CID 174777443

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde?
The IUPAC name of 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde (CID 174769497) is 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde.
What is the SMILES notation for 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde?
The canonical SMILES for 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde is O=CC1c2ccccc2SC(c2ccccc2Cl)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde?
The InChIKey is RGPYHEJEDCATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNOS/c23-19-12-6-4-10-17(19)22-24(14-16-8-2-1-3-9-16)20(15-25)18-11-5-7-13-21(18)26-22/h1-13,15,20,22H,14H2.
What are the key properties of 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde?
3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde has a molecular weight of 379.91 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde is sourced from PubChem (CID 174769497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).