N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C18H18N2O5S — CID 989249

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O5S/c1-25-14-8-6-13(7-9-14)10-11-19-17(21)12-20-18(22)15-4-2-3-5-16(15)26(20,23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyYJPISASGKOPWNK-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.20
Rot. Bonds6

About N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 989249) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID989249
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O5S/c1-25-14-8-6-13(7-9-14)10-11-19-17(21)12-20-18(22)15-4-2-3-5-16(15)26(20,23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyYJPISASGKOPWNK-UHFFFAOYSA-N
XLogP1.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 989249) is N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is YJPISASGKOPWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-25-14-8-6-13(7-9-14)10-11-19-17(21)12-20-18(22)15-4-2-3-5-16(15)26(20,23)24/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 374.42 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 989249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).