2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide

C20H19N5OS3 — CID 16563890

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide (PubChem CID 16563890) has the molecular formula C20H19N5OS3 and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
• PubChem CID: 16563890
• Molecular Formula: C20H19N5OS3
• Molecular Weight: 441.61 g/mol
• Exact Mass: 441.08
• IUPAC Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
• SMILES: CC(c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(Nc2ccccc2)s1
• InChI: InChI=1S/C20H19N5OS3/c1-13(18-22-15-10-6-7-11-16(15)28-18)25(2)17(26)12-27-20-24-23-19(29-20)21-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,21,23)
• InChIKey: FFHBRGCMICUSNF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?

The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide (CID 16563890) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide.

What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?

The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide is CC(c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(Nc2ccccc2)s1.

What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?

The InChIKey is FFHBRGCMICUSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS3/c1-13(18-22-15-10-6-7-11-16(15)28-18)25(2)17(26)12-27-20-24-23-19(29-20)21-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,21,23).

What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide has a molecular weight of 441.61 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 16563890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).