N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide

C20H24N2O4S — CID 91228028

IUPACN-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CC2CNc3ccccc3S2(=O)=O)cc1O
InChIInChI=1S/C20H24N2O4S/c1-20(2,3)15-9-8-13(10-17(15)23)22-19(24)11-14-12-21-16-6-4-5-7-18(16)27(14,25)26/h4-10,14,21,23H,11-12H2,1-3H3,(H,22,24)
InChIKeyQFSOTYABLNGPNT-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.29
Rot. Bonds3

About N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide

N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide (PubChem CID 91228028) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide
PubChem CID91228028
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CC2CNc3ccccc3S2(=O)=O)cc1O
InChIInChI=1S/C20H24N2O4S/c1-20(2,3)15-9-8-13(10-17(15)23)22-19(24)11-14-12-21-16-6-4-5-7-18(16)27(14,25)26/h4-10,14,21,23H,11-12H2,1-3H3,(H,22,24)
InChIKeyQFSOTYABLNGPNT-UHFFFAOYSA-N
XLogP3.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide (CID 91228028) is N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide is CC(C)(C)c1ccc(NC(=O)CC2CNc3ccccc3S2(=O)=O)cc1O.
What is the InChIKey of N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide?
The InChIKey is QFSOTYABLNGPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-20(2,3)15-9-8-13(10-17(15)23)22-19(24)11-14-12-21-16-6-4-5-7-18(16)27(14,25)26/h4-10,14,21,23H,11-12H2,1-3H3,(H,22,24).
What are the key properties of N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide?
N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide has a molecular weight of 388.49 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3-hydroxyphenyl)-2-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 91228028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).