3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

C24H17ClF3N3O4S — CID 174626980

IUPAC3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=CC1N=C(c2ccc(N3CCS(=O)(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)NO1
InChIInChI=1S/C24H17ClF3N3O4S/c25-19-12-17(6-7-18(19)23-29-22(13-32)35-30-23)31-9-10-36(33,34)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)
InChIKeyYNWGSYLEBXAXRH-UHFFFAOYSA-N
MW535.93 g/mol
LogP4.76
Rot. Bonds4

About 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174626980) has the molecular formula C24H17ClF3N3O4S and a molecular weight of 535.93 g/mol. Its IUPAC name is 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID174626980
Molecular FormulaC24H17ClF3N3O4S
Molecular Weight535.93 g/mol
Exact Mass535.06
IUPAC Name3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=CC1N=C(c2ccc(N3CCS(=O)(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)NO1
InChIInChI=1S/C24H17ClF3N3O4S/c25-19-12-17(6-7-18(19)23-29-22(13-32)35-30-23)31-9-10-36(33,34)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)
InChIKeyYNWGSYLEBXAXRH-UHFFFAOYSA-N
XLogP4.76
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.93
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174626980) is 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is O=CC1N=C(c2ccc(N3CCS(=O)(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)NO1.
What is the InChIKey of 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is YNWGSYLEBXAXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4S/c25-19-12-17(6-7-18(19)23-29-22(13-32)35-30-23)31-9-10-36(33,34)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-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 535.93 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1λ6,4-benzothiazin-4-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174626980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).