N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine

C22H15ClN4O5S — CID 23988021

About N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine

N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23988021) has the molecular formula C22H15ClN4O5S and a molecular weight of 482.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 23988021
• Molecular Formula: C22H15ClN4O5S
• Molecular Weight: 482.91 g/mol
• Exact Mass: 482.05
• IUPAC Name: N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: Cc1c(Cl)cccc1/N=c1\scc(-c2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C22H15ClN4O5S/c1-13-15(23)4-2-5-16(13)25-22-26(18(11-33-22)19-6-3-7-30-19)24-10-14-8-20-21(32-12-31-20)9-17(14)27(28)29/h2-11H,12H2,1H3/b24-10?,25-22-
• InChIKey: BOSHVWTYJLIFBP-ILZDNCSGSA-N
• XLogP: 5.52
• TPSA: 104.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.91
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23988021) is N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is Cc1c(Cl)cccc1/N=c1\scc(-c2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

The InChIKey is BOSHVWTYJLIFBP-ILZDNCSGSA-N. The full InChI is InChI=1S/C22H15ClN4O5S/c1-13-15(23)4-2-5-16(13)25-22-26(18(11-33-22)19-6-3-7-30-19)24-10-14-8-20-21(32-12-31-20)9-17(14)27(28)29/h2-11H,12H2,1H3/b24-10?,25-22-.

What are the key properties of N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 482.91 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-4-(furan-2-yl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23988021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).