2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide

C25H23N3O2S2 — CID 1027122

IUPAC2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIInChI=1S/C25H23N3O2S2/c29-23(14-18-8-5-7-17-6-1-2-9-20(17)18)26-19-10-11-21-22(15-19)32-25(27-21)31-16-24(30)28-12-3-4-13-28/h1-2,5-11,15H,3-4,12-14,16H2,(H,26,29)
InChIKeyHVWGDTZHZGZLNQ-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.35
Rot. Bonds6

About 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 1027122) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID1027122
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC Name2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIInChI=1S/C25H23N3O2S2/c29-23(14-18-8-5-7-17-6-1-2-9-20(17)18)26-19-10-11-21-22(15-19)32-25(27-21)31-16-24(30)28-12-3-4-13-28/h1-2,5-11,15H,3-4,12-14,16H2,(H,26,29)
InChIKeyHVWGDTZHZGZLNQ-UHFFFAOYSA-N
XLogP5.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 1027122) is 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide is O=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1.
What is the InChIKey of 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is HVWGDTZHZGZLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c29-23(14-18-8-5-7-17-6-1-2-9-20(17)18)26-19-10-11-21-22(15-19)32-25(27-21)31-16-24(30)28-12-3-4-13-28/h1-2,5-11,15H,3-4,12-14,16H2,(H,26,29).
What are the key properties of 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 461.61 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 1027122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).