N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C18H18N2O5S — CID 16831166

IUPACN-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O5S/c1-3-25-14-10-8-13(9-11-14)19-17(21)12(2)20-18(22)15-6-4-5-7-16(15)26(20,23)24/h4-12H,3H2,1-2H3,(H,19,21)
InChIKeyXLCIUVCCYYJFJL-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.26
Rot. Bonds5

About N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 16831166) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID16831166
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC NameN-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O5S/c1-3-25-14-10-8-13(9-11-14)19-17(21)12(2)20-18(22)15-6-4-5-7-16(15)26(20,23)24/h4-12H,3H2,1-2H3,(H,19,21)
InChIKeyXLCIUVCCYYJFJL-UHFFFAOYSA-N
XLogP2.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 16831166) is N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CCOc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is XLCIUVCCYYJFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-3-25-14-10-8-13(9-11-14)19-17(21)12(2)20-18(22)15-6-4-5-7-16(15)26(20,23)24/h4-12H,3H2,1-2H3,(H,19,21).
What are the key properties of N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 374.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16831166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).