2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C21H22N2O5S — CID 55852443

IUPAC2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCOCc1ccccc1CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C21H22N2O5S/c1-2-28-13-16-6-4-3-5-15(16)12-22-20(24)14-7-10-18-19(11-14)29(26,27)23(21(18)25)17-8-9-17/h3-7,10-11,17H,2,8-9,12-13H2,1H3,(H,22,24)
InChIKeyFOKPMDDINWQULM-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.46
Rot. Bonds7

About 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 55852443) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID55852443
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCOCc1ccccc1CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C21H22N2O5S/c1-2-28-13-16-6-4-3-5-15(16)12-22-20(24)14-7-10-18-19(11-14)29(26,27)23(21(18)25)17-8-9-17/h3-7,10-11,17H,2,8-9,12-13H2,1H3,(H,22,24)
InChIKeyFOKPMDDINWQULM-UHFFFAOYSA-N
XLogP2.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 55852443) is 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is CCOCc1ccccc1CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O.
What is the InChIKey of 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is FOKPMDDINWQULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-2-28-13-16-6-4-3-5-15(16)12-22-20(24)14-7-10-18-19(11-14)29(26,27)23(21(18)25)17-8-9-17/h3-7,10-11,17H,2,8-9,12-13H2,1H3,(H,22,24).
What are the key properties of 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55852443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).