N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline

C22H20N4O3S2 — CID 3645451

About N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline

N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline (PubChem CID 3645451) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline.

Molecular Properties

• Compound Name: N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline
• PubChem CID: 3645451
• Molecular Formula: C22H20N4O3S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.10
• IUPAC Name: N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline
• SMILES: CCN(CC)c1ccc(/N=C/c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1
• InChI: InChI=1S/C22H20N4O3S2/c1-3-25(4-2)16-7-5-15(6-8-16)23-14-18-10-12-21(29-18)31-22-24-19-11-9-17(26(27)28)13-20(19)30-22/h5-14H,3-4H2,1-2H3/b23-14+
• InChIKey: QUZTYXNJOJVSDP-OEAKJJBVSA-N
• XLogP: 6.55
• TPSA: 84.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline?

The IUPAC name of N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline (CID 3645451) is N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline.

What is the SMILES notation for N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline?

The canonical SMILES for N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline is CCN(CC)c1ccc(/N=C/c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1.

What is the InChIKey of N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline?

The InChIKey is QUZTYXNJOJVSDP-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-3-25(4-2)16-7-5-15(6-8-16)23-14-18-10-12-21(29-18)31-22-24-19-11-9-17(26(27)28)13-20(19)30-22/h5-14H,3-4H2,1-2H3/b23-14+.

What are the key properties of N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline?

N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline has a molecular weight of 452.56 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline is sourced from PubChem (CID 3645451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).