[2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone

C23H20N2O3S — CID 1043060

IUPAC[2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H20N2O3S/c1-16-10-6-8-14-19(16)24-21-18-13-7-9-15-20(18)29(27,28)25(2)22(21)23(26)17-11-4-3-5-12-17/h3-15,24H,1-2H3
InChIKeyZYMKWULJAZHKBF-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.29
Rot. Bonds4

About [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone

[2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone (PubChem CID 1043060) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone
PubChem CID1043060
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name[2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H20N2O3S/c1-16-10-6-8-14-19(16)24-21-18-13-7-9-15-20(18)29(27,28)25(2)22(21)23(26)17-11-4-3-5-12-17/h3-15,24H,1-2H3
InChIKeyZYMKWULJAZHKBF-UHFFFAOYSA-N
XLogP4.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone?
The IUPAC name of [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone (CID 1043060) is [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone.
What is the SMILES notation for [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone?
The canonical SMILES for [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone is Cc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone?
The InChIKey is ZYMKWULJAZHKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-16-10-6-8-14-19(16)24-21-18-13-7-9-15-20(18)29(27,28)25(2)22(21)23(26)17-11-4-3-5-12-17/h3-15,24H,1-2H3.
What are the key properties of [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone?
[2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone has a molecular weight of 404.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylanilino)-1,1-dioxo-1lambda6,2-benzothiazin-3-yl]-phenylmethanone is sourced from PubChem (CID 1043060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).