N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide

C17H19N3O4S2 — CID 4792973

IUPACN-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)NC(=O)CN3CCCC3=O)sc2c1
InChIInChI=1S/C17H19N3O4S2/c1-2-24-11-5-6-12-13(8-11)26-17(18-12)25-10-15(22)19-14(21)9-20-7-3-4-16(20)23/h5-6,8H,2-4,7,9-10H2,1H3,(H,19,21,22)
InChIKeyVWHKPPWHXBEAQL-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.05
Rot. Bonds7

About N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide

N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide (PubChem CID 4792973) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide
PubChem CID4792973
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC NameN-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)NC(=O)CN3CCCC3=O)sc2c1
InChIInChI=1S/C17H19N3O4S2/c1-2-24-11-5-6-12-13(8-11)26-17(18-12)25-10-15(22)19-14(21)9-20-7-3-4-16(20)23/h5-6,8H,2-4,7,9-10H2,1H3,(H,19,21,22)
InChIKeyVWHKPPWHXBEAQL-UHFFFAOYSA-N
XLogP2.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide (CID 4792973) is N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide is CCOc1ccc2nc(SCC(=O)NC(=O)CN3CCCC3=O)sc2c1.
What is the InChIKey of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide?
The InChIKey is VWHKPPWHXBEAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-2-24-11-5-6-12-13(8-11)26-17(18-12)25-10-15(22)19-14(21)9-20-7-3-4-16(20)23/h5-6,8H,2-4,7,9-10H2,1H3,(H,19,21,22).
What are the key properties of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide?
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide has a molecular weight of 393.49 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 4792973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).