2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide

C20H15BrN4OS2 — CID 5457697

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide (PubChem CID 5457697) has the molecular formula C20H15BrN4OS2 and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide
• PubChem CID: 5457697
• Molecular Formula: C20H15BrN4OS2
• Molecular Weight: 471.41 g/mol
• Exact Mass: 469.99
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2s1)N/N=C\c1cccn1-c1ccc(Br)cc1
• InChI: InChI=1S/C20H15BrN4OS2/c21-14-7-9-15(10-8-14)25-11-3-4-16(25)12-22-24-19(26)13-27-20-23-17-5-1-2-6-18(17)28-20/h1-12H,13H2,(H,24,26)/b22-12-
• InChIKey: DZVIPJAXUHCCSR-UUYOSTAYSA-N
• XLogP: 5.09
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.41
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide (CID 5457697) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C\c1cccn1-c1ccc(Br)cc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide?

The InChIKey is DZVIPJAXUHCCSR-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H15BrN4OS2/c21-14-7-9-15(10-8-14)25-11-3-4-16(25)12-22-24-19(26)13-27-20-23-17-5-1-2-6-18(17)28-20/h1-12H,13H2,(H,24,26)/b22-12-.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide has a molecular weight of 471.41 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 5457697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).