4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide

C23H19ClN2OS — CID 135052753

IUPAC4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide
SMILESCc1ccc(C2=NS(=O)N(c3ccc(C)cc3)C(c3ccccc3)=C2Cl)cc1
InChIInChI=1S/C23H19ClN2OS/c1-16-8-12-18(13-9-16)22-21(24)23(19-6-4-3-5-7-19)26(28(27)25-22)20-14-10-17(2)11-15-20/h3-15H,1-2H3
InChIKeyXQZFZDRZTQMRAO-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.80
Rot. Bonds3

About 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide

4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide (PubChem CID 135052753) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide.

Molecular Properties

Compound Name4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide
PubChem CID135052753
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC Name4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide
SMILESCc1ccc(C2=NS(=O)N(c3ccc(C)cc3)C(c3ccccc3)=C2Cl)cc1
InChIInChI=1S/C23H19ClN2OS/c1-16-8-12-18(13-9-16)22-21(24)23(19-6-4-3-5-7-19)26(28(27)25-22)20-14-10-17(2)11-15-20/h3-15H,1-2H3
InChIKeyXQZFZDRZTQMRAO-UHFFFAOYSA-N
XLogP5.80
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide
CID 13126420
4-(4-methylphenyl)-2,6-diphenyl-1,3,4,5-thiatriazine
CID 14930639
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
1,2-dimethyl-3-phenylazirine
CID 45088049
2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one
CID 15961554
[1-(4-methylphenyl)-5-phenylpyrazol-4-yl]methanamine
CID 61367384
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
oxomercury;toluene
CID 174717666

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide?
The IUPAC name of 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide (CID 135052753) is 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide.
What is the SMILES notation for 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide?
The canonical SMILES for 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide is Cc1ccc(C2=NS(=O)N(c3ccc(C)cc3)C(c3ccccc3)=C2Cl)cc1.
What is the InChIKey of 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide?
The InChIKey is XQZFZDRZTQMRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-16-8-12-18(13-9-16)22-21(24)23(19-6-4-3-5-7-19)26(28(27)25-22)20-14-10-17(2)11-15-20/h3-15H,1-2H3.
What are the key properties of 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide?
4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide has a molecular weight of 406.94 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-bis(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide is sourced from PubChem (CID 135052753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).