tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate

C20H20N2O6S — CID 118707410

IUPACtert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C20H20N2O6S/c1-20(2,3)28-19(25)21-17(23)14-10-8-13(9-11-14)12-22-18(24)15-6-4-5-7-16(15)29(22,26)27/h4-11H,12H2,1-3H3,(H,21,23,25)
InChIKeyIXLLCMBJKXHCCQ-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate

tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate (PubChem CID 118707410) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate
PubChem CID118707410
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Nametert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C20H20N2O6S/c1-20(2,3)28-19(25)21-17(23)14-10-8-13(9-11-14)12-22-18(24)15-6-4-5-7-16(15)29(22,26)27/h4-11H,12H2,1-3H3,(H,21,23,25)
InChIKeyIXLLCMBJKXHCCQ-UHFFFAOYSA-N
XLogP2.70
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate (CID 118707410) is tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate is CC(C)(C)OC(=O)NC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate?
The InChIKey is IXLLCMBJKXHCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-20(2,3)28-19(25)21-17(23)14-10-8-13(9-11-14)12-22-18(24)15-6-4-5-7-16(15)29(22,26)27/h4-11H,12H2,1-3H3,(H,21,23,25).
What are the key properties of tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate?
tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate has a molecular weight of 416.46 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate is sourced from PubChem (CID 118707410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).