[4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

C27H20BrN3O5S — CID 5088264

IUPAC[4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESO=C(CC1SC(=O)NC1=O)Oc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)cc1
InChIInChI=1S/C27H20BrN3O5S/c28-17-8-11-22-19(12-17)21-13-20(15-4-2-1-3-5-15)30-31(21)26(36-22)16-6-9-18(10-7-16)35-24(32)14-23-25(33)29-27(34)37-23/h1-12,21,23,26H,13-14H2,(H,29,33,34)
InChIKeyMUYNTSPHTINIKT-UHFFFAOYSA-N
MW578.44 g/mol
LogP5.34
Rot. Bonds5

About [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

[4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (PubChem CID 5088264) has the molecular formula C27H20BrN3O5S and a molecular weight of 578.44 g/mol. Its IUPAC name is [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

Compound Name[4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
PubChem CID5088264
Molecular FormulaC27H20BrN3O5S
Molecular Weight578.44 g/mol
Exact Mass577.03
IUPAC Name[4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESO=C(CC1SC(=O)NC1=O)Oc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)cc1
InChIInChI=1S/C27H20BrN3O5S/c28-17-8-11-22-19(12-17)21-13-20(15-4-2-1-3-5-15)30-31(21)26(36-22)16-6-9-18(10-7-16)35-24(32)14-23-25(33)29-27(34)37-23/h1-12,21,23,26H,13-14H2,(H,29,33,34)
InChIKeyMUYNTSPHTINIKT-UHFFFAOYSA-N
XLogP5.34
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The IUPAC name of [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (CID 5088264) is [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.
What is the SMILES notation for [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The canonical SMILES for [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is O=C(CC1SC(=O)NC1=O)Oc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)cc1.
What is the InChIKey of [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The InChIKey is MUYNTSPHTINIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O5S/c28-17-8-11-22-19(12-17)21-13-20(15-4-2-1-3-5-15)30-31(21)26(36-22)16-6-9-18(10-7-16)35-24(32)14-23-25(33)29-27(34)37-23/h1-12,21,23,26H,13-14H2,(H,29,33,34).
What are the key properties of [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
[4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate has a molecular weight of 578.44 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 5088264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).