N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H17N5O2S4 — CID 35859238

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 35859238) has the molecular formula C18H17N5O2S4 and a molecular weight of 463.64 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 35859238
• Molecular Formula: C18H17N5O2S4
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.03
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc2nc(NC(=O)CSc3nnc(NCCc4cccs4)s3)sc2c1
• InChI: InChI=1S/C18H17N5O2S4/c1-25-11-4-5-13-14(9-11)28-17(20-13)21-15(24)10-27-18-23-22-16(29-18)19-7-6-12-3-2-8-26-12/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,20,21,24)
• InChIKey: QBWQKTXZILTTDO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 35859238) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc2nc(NC(=O)CSc3nnc(NCCc4cccs4)s3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is QBWQKTXZILTTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S4/c1-25-11-4-5-13-14(9-11)28-17(20-13)21-15(24)10-27-18-23-22-16(29-18)19-7-6-12-3-2-8-26-12/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,20,21,24).

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 463.64 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 35859238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).