3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

C24H17ClF3N3O2S — CID 174612553

IUPAC3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=CC1N=C(c2ccc(N3CCSc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)NO1
InChIInChI=1S/C24H17ClF3N3O2S/c25-19-12-17(6-7-18(19)23-29-22(13-32)33-30-23)31-9-10-34-21-11-15(3-8-20(21)31)14-1-4-16(5-2-14)24(26,27)28/h1-8,11-13,22H,9-10H2,(H,29,30)
InChIKeyPUICRMRWOLJIGX-UHFFFAOYSA-N
MW503.93 g/mol
LogP6.08
Rot. Bonds4

About 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174612553) has the molecular formula C24H17ClF3N3O2S and a molecular weight of 503.93 g/mol. Its IUPAC name is 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID174612553
Molecular FormulaC24H17ClF3N3O2S
Molecular Weight503.93 g/mol
Exact Mass503.07
IUPAC Name3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=CC1N=C(c2ccc(N3CCSc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)NO1
InChIInChI=1S/C24H17ClF3N3O2S/c25-19-12-17(6-7-18(19)23-29-22(13-32)33-30-23)31-9-10-34-21-11-15(3-8-20(21)31)14-1-4-16(5-2-14)24(26,27)28/h1-8,11-13,22H,9-10H2,(H,29,30)
InChIKeyPUICRMRWOLJIGX-UHFFFAOYSA-N
XLogP6.08
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.93
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde with MolForge

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Related Compounds

[(E)-1-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]ethylideneamino] formate
CID 117878697
3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135926479
3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1lambda6,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135926481
3-[2-chloro-4-[7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136595174
3-[2-Chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174626978
3-[2-Chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1lambda6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174626980
3-[2-Chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174626981

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174612553) is 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is O=CC1N=C(c2ccc(N3CCSc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)NO1.
What is the InChIKey of 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is PUICRMRWOLJIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O2S/c25-19-12-17(6-7-18(19)23-29-22(13-32)33-30-23)31-9-10-34-21-11-15(3-8-20(21)31)14-1-4-16(5-2-14)24(26,27)28/h1-8,11-13,22H,9-10H2,(H,29,30).
What are the key properties of 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 503.93 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174612553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).