2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone

C26H24N2O4S — CID 1415591

IUPAC2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone
SMILESCC(C)NC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C26H24N2O4S/c1-18(2)27-24-21-15-9-10-16-23(21)33(31,32)28(17-22(29)19-11-5-3-6-12-19)25(24)26(30)20-13-7-4-8-14-20/h3-16,18,27H,17H2,1-2H3
InChIKeyXMQOQTJJOHATDH-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.12
Rot. Bonds7

About 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone

2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone (PubChem CID 1415591) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone
PubChem CID1415591
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone
SMILESCC(C)NC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C26H24N2O4S/c1-18(2)27-24-21-15-9-10-16-23(21)33(31,32)28(17-22(29)19-11-5-3-6-12-19)25(24)26(30)20-13-7-4-8-14-20/h3-16,18,27H,17H2,1-2H3
InChIKeyXMQOQTJJOHATDH-UHFFFAOYSA-N
XLogP4.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone with MolForge

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Related Compounds

2-[3-benzoyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1,1-dioxo-1λ6,2-benzothiazin-2-yl]-1-phenylethanone
CID 23793542
2-[3-benzoyl-4-(diethylamino)-1,1-dioxo-1lambda6,2-benzothiazin-2-yl]-1-(4-nitrophenyl)ethanone
CID 1418939
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
N-benzyl-4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxamide
CID 54728120
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
CID 1042998
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate
CID 75180017
N-(3-benzoyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl)-2-phenoxyacetamide
CID 23605516
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560366
N-(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl)-2-naphthalen-2-yloxyacetamide
CID 44666434
(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate
CID 2001435
[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
CID 2055421

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone (CID 1415591) is 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone is CC(C)NC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone?
The InChIKey is XMQOQTJJOHATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18(2)27-24-21-15-9-10-16-23(21)33(31,32)28(17-22(29)19-11-5-3-6-12-19)25(24)26(30)20-13-7-4-8-14-20/h3-16,18,27H,17H2,1-2H3.
What are the key properties of 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone?
2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone has a molecular weight of 460.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-1,1-dioxo-4-(propan-2-ylamino)-1lambda6,2-benzothiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 1415591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).