(5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C31H21BrClN3O2S — CID 18865470

IUPAC(5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1S/C(=C\c2ccc(Br)cc2)C2(Oc3ccc(Cl)cc3C3CC(c4ccccc4)=NN32)N1c1ccccc1
InChIInChI=1S/C31H21BrClN3O2S/c32-22-13-11-20(12-14-22)17-29-31(35(30(37)39-29)24-9-5-2-6-10-24)36-27(25-18-23(33)15-16-28(25)38-31)19-26(34-36)21-7-3-1-4-8-21/h1-18,27H,19H2/b29-17-
InChIKeyRKKOIWUUVPLZOB-RHANQZHGSA-N
MW614.95 g/mol
LogP8.71
Rot. Bonds3

About (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 18865470) has the molecular formula C31H21BrClN3O2S and a molecular weight of 614.95 g/mol. Its IUPAC name is (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name(5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID18865470
Molecular FormulaC31H21BrClN3O2S
Molecular Weight614.95 g/mol
Exact Mass613.02
IUPAC Name(5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1S/C(=C\c2ccc(Br)cc2)C2(Oc3ccc(Cl)cc3C3CC(c4ccccc4)=NN32)N1c1ccccc1
InChIInChI=1S/C31H21BrClN3O2S/c32-22-13-11-20(12-14-22)17-29-31(35(30(37)39-29)24-9-5-2-6-10-24)36-27(25-18-23(33)15-16-28(25)38-31)19-26(34-36)21-7-3-1-4-8-21/h1-18,27H,19H2/b29-17-
InChIKeyRKKOIWUUVPLZOB-RHANQZHGSA-N
XLogP8.71
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865470) is (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1S/C(=C\c2ccc(Br)cc2)C2(Oc3ccc(Cl)cc3C3CC(c4ccccc4)=NN32)N1c1ccccc1.
What is the InChIKey of (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is RKKOIWUUVPLZOB-RHANQZHGSA-N. The full InChI is InChI=1S/C31H21BrClN3O2S/c32-22-13-11-20(12-14-22)17-29-31(35(30(37)39-29)24-9-5-2-6-10-24)36-27(25-18-23(33)15-16-28(25)38-31)19-26(34-36)21-7-3-1-4-8-21/h1-18,27H,19H2/b29-17-.
What are the key properties of (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 614.95 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-5'-[(4-bromophenyl)methylidene]-9-chloro-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 18865470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).