3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine

C30H26N6O4S — CID 2477139

About 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine

3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 2477139) has the molecular formula C30H26N6O4S and a molecular weight of 566.64 g/mol. Its IUPAC name is 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
• PubChem CID: 2477139
• Molecular Formula: C30H26N6O4S
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.17
• IUPAC Name: 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
• SMILES: CC(C)/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H26N6O4S/c1-20(2)32-30-35(26(19-41-30)21-8-11-25(12-9-21)36(37)38)31-17-23-18-34(24-6-4-3-5-7-24)33-29(23)22-10-13-27-28(16-22)40-15-14-39-27/h3-13,16-20H,14-15H2,1-2H3/b31-17?,32-30-
• InChIKey: OXRPMKMCNPFGTH-JVDSUSLYSA-N
• XLogP: 5.94
• TPSA: 109.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine?

The IUPAC name of 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine (CID 2477139) is 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine?

The InChIKey is OXRPMKMCNPFGTH-JVDSUSLYSA-N. The full InChI is InChI=1S/C30H26N6O4S/c1-20(2)32-30-35(26(19-41-30)21-8-11-25(12-9-21)36(37)38)31-17-23-18-34(24-6-4-3-5-7-24)33-29(23)22-10-13-27-28(16-22)40-15-14-39-27/h3-13,16-20H,14-15H2,1-2H3/b31-17?,32-30-.

What are the key properties of 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine?

3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 566.64 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 2477139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).