(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one

C29H22N4O3S — CID 24846746

IUPAC(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22N4O3S/c34-28-27(20-22-11-10-18-26(19-22)33(35)36)37-29(30-23-12-4-1-5-13-23)32(28)21-31(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-20H,21H2/b27-20-,30-29-
InChIKeyDOGYBCCDPUCVHI-FFKKSUQSSA-N
MW506.59 g/mol
LogP6.99
Rot. Bonds7

About (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 24846746) has the molecular formula C29H22N4O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID24846746
Molecular FormulaC29H22N4O3S
Molecular Weight506.59 g/mol
Exact Mass506.14
IUPAC Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1CN(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22N4O3S/c34-28-27(20-22-11-10-18-26(19-22)33(35)36)37-29(30-23-12-4-1-5-13-23)32(28)21-31(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-20H,21H2/b27-20-,30-29-
InChIKeyDOGYBCCDPUCVHI-FFKKSUQSSA-N
XLogP6.99
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 126241515
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842925
5-hydroxy-2-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429676
(5Z)-3-ethyl-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 27436472
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152
5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233179
(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18843028
3-[[5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764505

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 24846746) is (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1CN(c1ccccc1)c1ccccc1.
What is the InChIKey of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is DOGYBCCDPUCVHI-FFKKSUQSSA-N. The full InChI is InChI=1S/C29H22N4O3S/c34-28-27(20-22-11-10-18-26(19-22)33(35)36)37-29(30-23-12-4-1-5-13-23)32(28)21-31(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-20H,21H2/b27-20-,30-29-.
What are the key properties of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 506.59 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-nitrophenyl)methylidene]-3-[(N-phenylanilino)methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 24846746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).