N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C18H18N2O4S — CID 7422985

IUPACN-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCCN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C18H18N2O4S/c1-2-19(14-8-4-3-5-9-14)17(21)12-13-20-18(22)15-10-6-7-11-16(15)25(20,23)24/h3-11H,2,12-13H2,1H3
InChIKeyDSFNLCDEJCYMDD-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.27
Rot. Bonds5

About N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 7422985) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID7422985
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCCN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C18H18N2O4S/c1-2-19(14-8-4-3-5-9-14)17(21)12-13-20-18(22)15-10-6-7-11-16(15)25(20,23)24/h3-11H,2,12-13H2,1H3
InChIKeyDSFNLCDEJCYMDD-UHFFFAOYSA-N
XLogP2.27
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 7422985) is N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CCN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is DSFNLCDEJCYMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-19(14-8-4-3-5-9-14)17(21)12-13-20-18(22)15-10-6-7-11-16(15)25(20,23)24/h3-11H,2,12-13H2,1H3.
What are the key properties of N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 358.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-phenyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7422985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).