2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one

C22H19NOS — CID 155320758

IUPAC2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one
SMILESCc1ccc(C2Sc3ccccc3C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NOS/c1-15-7-11-17(12-8-15)22-23(18-13-9-16(2)10-14-18)21(24)19-5-3-4-6-20(19)25-22/h3-14,22H,1-2H3
InChIKeyOKKMSTUZEWOMLR-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.75
Rot. Bonds2

About 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one

2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one (PubChem CID 155320758) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one
PubChem CID155320758
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one
SMILESCc1ccc(C2Sc3ccccc3C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NOS/c1-15-7-11-17(12-8-15)22-23(18-13-9-16(2)10-14-18)21(24)19-5-3-4-6-20(19)25-22/h3-14,22H,1-2H3
InChIKeyOKKMSTUZEWOMLR-UHFFFAOYSA-N
XLogP5.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-2-phenyl-2H-1,3-benzothiazin-4-one
CID 155321597
(2S)-2,3-bis(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 805625
(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 40850940
(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 712104
3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 3112058
(2S)-3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 7331947
(2S)-3-(4-methylphenyl)-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
CID 9007444
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
CID 141288135
2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 23323162
2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 11644682
(4bR)-4bH-isoindolo[1,2-b][1,3]benzothiazol-11-one
CID 930835
4-(4-methylphenyl)-1-phenylazetidine-2,3-dione
CID 14084640

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one?
The IUPAC name of 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one (CID 155320758) is 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one.
What is the SMILES notation for 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one?
The canonical SMILES for 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one is Cc1ccc(C2Sc3ccccc3C(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one?
The InChIKey is OKKMSTUZEWOMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS/c1-15-7-11-17(12-8-15)22-23(18-13-9-16(2)10-14-18)21(24)19-5-3-4-6-20(19)25-22/h3-14,22H,1-2H3.
What are the key properties of 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one?
2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one has a molecular weight of 345.47 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one is sourced from PubChem (CID 155320758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).