2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide

C20H13Cl2N3O2S2 — CID 3259783

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 3259783) has the molecular formula C20H13Cl2N3O2S2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 3259783
• Molecular Formula: C20H13Cl2N3O2S2
• Molecular Weight: 462.38 g/mol
• Exact Mass: 460.98
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2s1)NN=Cc1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C20H13Cl2N3O2S2/c21-14-5-3-4-13(19(14)22)16-9-8-12(27-16)10-23-25-18(26)11-28-20-24-15-6-1-2-7-17(15)29-20/h1-10H,11H2,(H,25,26)
• InChIKey: NDAFBCMDUXYSRF-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	6.11
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-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide (CID 3259783) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)NN=Cc1ccc(-c2cccc(Cl)c2Cl)o1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide?

The InChIKey is NDAFBCMDUXYSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2S2/c21-14-5-3-4-13(19(14)22)16-9-8-12(27-16)10-23-25-18(26)11-28-20-24-15-6-1-2-7-17(15)29-20/h1-10H,11H2,(H,25,26).

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 462.38 g/mol, XLogP of 6.11, 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-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 3259783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).