9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C29H19BrClN5O4S — CID 4709839

About 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 4709839) has the molecular formula C29H19BrClN5O4S and a molecular weight of 648.93 g/mol. Its IUPAC name is 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 4709839
• Molecular Formula: C29H19BrClN5O4S
• Molecular Weight: 648.93 g/mol
• Exact Mass: 647.00
• IUPAC Name: 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: O=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)S1
• InChI: InChI=1S/C29H19BrClN5O4S/c30-18-5-12-26-23(14-18)25-16-24(17-3-6-19(31)7-4-17)33-35(25)29(40-26)27(41-28(37)32-29)15-22-2-1-13-34(22)20-8-10-21(11-9-20)36(38)39/h1-15,25H,16H2,(H,32,37)
• InChIKey: AEFQCVKDANFUHC-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 102.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.93
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 4709839) is 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

What is the SMILES notation for 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccc(Cl)cc4)=NN32)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)S1.

What is the InChIKey of 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The InChIKey is AEFQCVKDANFUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrClN5O4S/c30-18-5-12-26-23(14-18)25-16-24(17-3-6-19(31)7-4-17)33-35(25)29(40-26)27(41-28(37)32-29)15-22-2-1-13-34(22)20-8-10-21(11-9-20)36(38)39/h1-15,25H,16H2,(H,32,37).

What are the key properties of 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 648.93 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 4709839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).