[2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone

C24H22N2O3S — CID 12005482

IUPAC[2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2C)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H22N2O3S/c1-3-26-23(24(27)18-12-5-4-6-13-18)22(25-20-15-9-7-11-17(20)2)19-14-8-10-16-21(19)30(26,28)29/h4-16,25H,3H2,1-2H3
InChIKeyWEMVZPSYYDHUHT-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.68
Rot. Bonds5

About [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone

[2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone (PubChem CID 12005482) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone
PubChem CID12005482
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name[2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2C)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H22N2O3S/c1-3-26-23(24(27)18-12-5-4-6-13-18)22(25-20-15-9-7-11-17(20)2)19-14-8-10-16-21(19)30(26,28)29/h4-16,25H,3H2,1-2H3
InChIKeyWEMVZPSYYDHUHT-UHFFFAOYSA-N
XLogP4.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The IUPAC name of [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone (CID 12005482) is [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone.
What is the SMILES notation for [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The canonical SMILES for [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone is CCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2C)c2ccccc2S1(=O)=O.
What is the InChIKey of [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The InChIKey is WEMVZPSYYDHUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-3-26-23(24(27)18-12-5-4-6-13-18)22(25-20-15-9-7-11-17(20)2)19-14-8-10-16-21(19)30(26,28)29/h4-16,25H,3H2,1-2H3.
What are the key properties of [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
[2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone has a molecular weight of 418.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(2-methylanilino)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]-phenylmethanone is sourced from PubChem (CID 12005482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).