2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C18H19BrN4O3S3 — CID 4581526

About 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 4581526) has the molecular formula C18H19BrN4O3S3 and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 4581526
• Molecular Formula: C18H19BrN4O3S3
• Molecular Weight: 515.48 g/mol
• Exact Mass: 513.98
• IUPAC Name: 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(Br)ccc21
• InChI: InChI=1S/C18H19BrN4O3S3/c1-2-26-7-6-23-13-4-3-12(19)9-14(13)29-18(23)22-16(25)11-27-10-15(24)21-17-20-5-8-28-17/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,21,24)/b22-18-
• InChIKey: WQDGVZOPDKDLJC-PYCFMQQDSA-N
• XLogP: 3.76
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 4581526) is 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(Br)ccc21.

What is the InChIKey of 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is WQDGVZOPDKDLJC-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H19BrN4O3S3/c1-2-26-7-6-23-13-4-3-12(19)9-14(13)29-18(23)22-16(25)11-27-10-15(24)21-17-20-5-8-28-17/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,21,24)/b22-18-.

What are the key properties of 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?

2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 515.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4581526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).