(4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone

C21H16N2O3S — CID 1042999

IUPAC(4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone
SMILESO=C(C1=C(Nc2ccccc2)c2ccccc2S(=O)(=O)N1)c1ccccc1
InChIInChI=1S/C21H16N2O3S/c24-21(15-9-3-1-4-10-15)20-19(22-16-11-5-2-6-12-16)17-13-7-8-14-18(17)27(25,26)23-20/h1-14,22-23H
InChIKeySKIUFFVGBXNDNP-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.64
Rot. Bonds4

About (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone

(4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone (PubChem CID 1042999) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone
PubChem CID1042999
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name(4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone
SMILESO=C(C1=C(Nc2ccccc2)c2ccccc2S(=O)(=O)N1)c1ccccc1
InChIInChI=1S/C21H16N2O3S/c24-21(15-9-3-1-4-10-15)20-19(22-16-11-5-2-6-12-16)17-13-7-8-14-18(17)27(25,26)23-20/h1-14,22-23H
InChIKeySKIUFFVGBXNDNP-UHFFFAOYSA-N
XLogP3.64
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone?
The IUPAC name of (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone (CID 1042999) is (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone.
What is the SMILES notation for (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone?
The canonical SMILES for (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone is O=C(C1=C(Nc2ccccc2)c2ccccc2S(=O)(=O)N1)c1ccccc1.
What is the InChIKey of (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone?
The InChIKey is SKIUFFVGBXNDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-21(15-9-3-1-4-10-15)20-19(22-16-11-5-2-6-12-16)17-13-7-8-14-18(17)27(25,26)23-20/h1-14,22-23H.
What are the key properties of (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone?
(4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone has a molecular weight of 376.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-1,1-dioxo-2H-1lambda6,2-benzothiazin-3-yl)-phenylmethanone is sourced from PubChem (CID 1042999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).