2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one

C25H21NO5S — CID 1043007

IUPAC2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
SMILESCc1ccc(C(=O)CN2C(=C(O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C25H21NO5S/c1-16-12-13-19(17(2)14-16)21(27)15-26-23(24(28)18-8-4-3-5-9-18)25(29)20-10-6-7-11-22(20)32(26,30)31/h3-14,28H,15H2,1-2H3
InChIKeySNPOXJZSPRPPJH-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.30
Rot. Bonds4

About 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one

2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one (PubChem CID 1043007) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
PubChem CID1043007
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Name2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
SMILESCc1ccc(C(=O)CN2C(=C(O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C25H21NO5S/c1-16-12-13-19(17(2)14-16)21(27)15-26-23(24(28)18-8-4-3-5-9-18)25(29)20-10-6-7-11-22(20)32(26,30)31/h3-14,28H,15H2,1-2H3
InChIKeySNPOXJZSPRPPJH-UHFFFAOYSA-N
XLogP4.30
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one (CID 1043007) is 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one is Cc1ccc(C(=O)CN2C(=C(O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one?
The InChIKey is SNPOXJZSPRPPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-16-12-13-19(17(2)14-16)21(27)15-26-23(24(28)18-8-4-3-5-9-18)25(29)20-10-6-7-11-22(20)32(26,30)31/h3-14,28H,15H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one?
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one has a molecular weight of 447.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one is sourced from PubChem (CID 1043007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).