(5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C32H22N4O3S — CID 6196087

About (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6196087) has the molecular formula C32H22N4O3S and a molecular weight of 542.62 g/mol. Its IUPAC name is (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 6196087
• Molecular Formula: C32H22N4O3S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.14
• IUPAC Name: (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)/C(=C/c2ccc3noc(-c4ccccc4)c3c2)S1
• InChI: InChI=1S/C32H22N4O3S/c37-31-33-32(29(40-31)18-20-15-16-25-24(17-20)30(39-35-25)22-11-5-2-6-12-22)36-27(23-13-7-8-14-28(23)38-32)19-26(34-36)21-9-3-1-4-10-21/h1-18,27H,19H2,(H,33,37)/b29-18-
• InChIKey: YFBXNOVSAZZWDD-MIXAMLLLSA-N
• XLogP: 7.19
• TPSA: 79.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6196087) is (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-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 (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)/C(=C/c2ccc3noc(-c4ccccc4)c3c2)S1.

What is the InChIKey of (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The InChIKey is YFBXNOVSAZZWDD-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H22N4O3S/c37-31-33-32(29(40-31)18-20-15-16-25-24(17-20)30(39-35-25)22-11-5-2-6-12-22)36-27(23-13-7-8-14-28(23)38-32)19-26(34-36)21-9-3-1-4-10-21/h1-18,27H,19H2,(H,33,37)/b29-18-.

What are the key properties of (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

(5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 542.62 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5'Z)-2-phenyl-5'-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 6196087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).