N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide

C20H16N4O3S3 — CID 2198493

About N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide

N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide (PubChem CID 2198493) has the molecular formula C20H16N4O3S3 and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
• PubChem CID: 2198493
• Molecular Formula: C20H16N4O3S3
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.04
• IUPAC Name: N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1
• InChI: InChI=1S/C20H16N4O3S3/c25-17(11-27-14-4-2-1-3-5-14)22-13-6-7-15-16(10-13)30-20(23-15)29-12-18(26)24-19-21-8-9-28-19/h1-10H,11-12H2,(H,22,25)(H,21,24,26)
• InChIKey: VEKFOUIDGZHIHM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide?

The IUPAC name of N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide (CID 2198493) is N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)Nc3nccs3)sc2c1.

What is the InChIKey of N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide?

The InChIKey is VEKFOUIDGZHIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S3/c25-17(11-27-14-4-2-1-3-5-14)22-13-6-7-15-16(10-13)30-20(23-15)29-12-18(26)24-19-21-8-9-28-19/h1-10H,11-12H2,(H,22,25)(H,21,24,26).

What are the key properties of N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide?

N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide has a molecular weight of 456.57 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide is sourced from PubChem (CID 2198493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).