N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide

C27H26N4O3S3 — CID 23935601

About N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 23935601) has the molecular formula C27H26N4O3S3 and a molecular weight of 550.73 g/mol. Its IUPAC name is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
• PubChem CID: 23935601
• Molecular Formula: C27H26N4O3S3
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.12
• IUPAC Name: N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
• SMILES: Cc1cccc(C)c1NC(=O)CSCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1
• InChI: InChI=1S/C27H26N4O3S3/c1-17-7-6-8-18(2)26(17)31-24(33)15-35-14-23(32)29-20-11-12-21-22(13-20)37-27(30-21)36-16-25(34)28-19-9-4-3-5-10-19/h3-13H,14-16H2,1-2H3,(H,28,34)(H,29,32)(H,31,33)
• InChIKey: UHIMAHUBJVFAFU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide?

The IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide (CID 23935601) is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide.

What is the SMILES notation for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide?

The canonical SMILES for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide is Cc1cccc(C)c1NC(=O)CSCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1.

What is the InChIKey of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide?

The InChIKey is UHIMAHUBJVFAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S3/c1-17-7-6-8-18(2)26(17)31-24(33)15-35-14-23(32)29-20-11-12-21-22(13-20)37-27(30-21)36-16-25(34)28-19-9-4-3-5-10-19/h3-13H,14-16H2,1-2H3,(H,28,34)(H,29,32)(H,31,33).

What are the key properties of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide?

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 550.73 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 23935601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).