(5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one

C28H20N2O4S — CID 6477599

IUPAC(5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(c2ccccc2)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H20N2O4S/c31-27-26(18-20-9-7-16-25(17-20)34-24-14-5-2-6-15-24)35-28(21-10-3-1-4-11-21)29(27)22-12-8-13-23(19-22)30(32)33/h1-19,28H/b26-18-
InChIKeyHASDQCQFFUQSSC-ITYLOYPMSA-N
MW480.55 g/mol
LogP7.21
Rot. Bonds6

About (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one

(5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one (PubChem CID 6477599) has the molecular formula C28H20N2O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
PubChem CID6477599
Molecular FormulaC28H20N2O4S
Molecular Weight480.55 g/mol
Exact Mass480.11
IUPAC Name(5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(c2ccccc2)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H20N2O4S/c31-27-26(18-20-9-7-16-25(17-20)34-24-14-5-2-6-15-24)35-28(21-10-3-1-4-11-21)29(27)22-12-8-13-23(19-22)30(32)33/h1-19,28H/b26-18-
InChIKeyHASDQCQFFUQSSC-ITYLOYPMSA-N
XLogP7.21
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(3-nitrophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5470242
(5E)-3-(4-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470253
(5E)-5-benzylidene-3-(3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 5470500
(5E)-3-(2-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470252
N-[4-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 6477601
(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357816
2-(1,3-diphenylpyrazol-4-yl)-5-[(3-nitrophenyl)methylidene]-3-pyridin-2-yl-1,3-thiazolidin-4-one
CID 166606946
(5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 156591774
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711900
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336879
(5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 20832336
(5E)-3-(3-chlorophenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470273

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one (CID 6477599) is (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(c2ccccc2)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The InChIKey is HASDQCQFFUQSSC-ITYLOYPMSA-N. The full InChI is InChI=1S/C28H20N2O4S/c31-27-26(18-20-9-7-16-25(17-20)34-24-14-5-2-6-15-24)35-28(21-10-3-1-4-11-21)29(27)22-12-8-13-23(19-22)30(32)33/h1-19,28H/b26-18-.
What are the key properties of (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
(5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one has a molecular weight of 480.55 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-nitrophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 6477599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).