2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide

C25H19FN4OS2 — CID 126239890

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide (PubChem CID 126239890) has the molecular formula C25H19FN4OS2 and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide
• PubChem CID: 126239890
• Molecular Formula: C25H19FN4OS2
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.10
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2s1)N/N=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1
• InChI: InChI=1S/C25H19FN4OS2/c26-20-5-3-4-18(13-20)15-30-11-10-19-12-17(8-9-22(19)30)14-27-29-24(31)16-32-25-28-21-6-1-2-7-23(21)33-25/h1-14H,15-16H2,(H,29,31)/b27-14-
• InChIKey: WCZAIVHAVIPLOH-VYYCAZPPSA-N
• XLogP: 5.68
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide (CID 126239890) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide?

The InChIKey is WCZAIVHAVIPLOH-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H19FN4OS2/c26-20-5-3-4-18(13-20)15-30-11-10-19-12-17(8-9-22(19)30)14-27-29-24(31)16-32-25-28-21-6-1-2-7-23(21)33-25/h1-14H,15-16H2,(H,29,31)/b27-14-.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide has a molecular weight of 474.59 g/mol, XLogP of 5.68, 7 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-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide is sourced from PubChem (CID 126239890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).