(5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one

C26H21N3O4S — CID 26288627

IUPAC(5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one
SMILESCOc1cc(/C=C2\S[C@@]3(NC2=O)Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)ccc1O
InChIInChI=1S/C26H21N3O4S/c1-32-23-13-16(11-12-21(23)30)14-24-25(31)27-26(34-24)29-20(18-9-5-6-10-22(18)33-26)15-19(28-29)17-7-3-2-4-8-17/h2-14,20,30H,15H2,1H3,(H,27,31)/b24-14-/t20-,26-/m1/s1
InChIKeyPRIRKPBUWKNSQZ-WWKOKBFGSA-N
MW471.54 g/mol
LogP4.46
Rot. Bonds3

About (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one

(5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one (PubChem CID 26288627) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one.

Molecular Properties

Compound Name(5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one
PubChem CID26288627
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name(5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one
SMILESCOc1cc(/C=C2\S[C@@]3(NC2=O)Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)ccc1O
InChIInChI=1S/C26H21N3O4S/c1-32-23-13-16(11-12-21(23)30)14-24-25(31)27-26(34-24)29-20(18-9-5-6-10-22(18)33-26)15-19(28-29)17-7-3-2-4-8-17/h2-14,20,30H,15H2,1H3,(H,27,31)/b24-14-/t20-,26-/m1/s1
InChIKeyPRIRKPBUWKNSQZ-WWKOKBFGSA-N
XLogP4.46
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one
CID 26288653
(5S,10bR)-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 6560002
(5'Z)-5'-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 18865464
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one
CID 3596087
2-methoxy-4-(1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 3749033
4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 136827010
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-thione
CID 5179846
4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 135701448
(5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 6247201
(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
1-(2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 3762157
2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
CID 4975068

Frequently Asked Questions

What is the IUPAC name of (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one?
The IUPAC name of (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one (CID 26288627) is (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one.
What is the SMILES notation for (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one?
The canonical SMILES for (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one is COc1cc(/C=C2\S[C@@]3(NC2=O)Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)ccc1O.
What is the InChIKey of (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one?
The InChIKey is PRIRKPBUWKNSQZ-WWKOKBFGSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-32-23-13-16(11-12-21(23)30)14-24-25(31)27-26(34-24)29-20(18-9-5-6-10-22(18)33-26)15-19(28-29)17-7-3-2-4-8-17/h2-14,20,30H,15H2,1H3,(H,27,31)/b24-14-/t20-,26-/m1/s1.
What are the key properties of (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one?
(5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one has a molecular weight of 471.54 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5'Z,10bR)-5'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one is sourced from PubChem (CID 26288627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).