(5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one

C22H17N3O4S — CID 135782484

IUPAC(5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one
SMILESCc1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C
InChIInChI=1S/C22H17N3O4S/c1-13-3-6-16(11-14(13)2)23-21-20(30-22(26)24-21)12-18-9-10-19(29-18)15-4-7-17(8-5-15)25(27)28/h3-12H,1-2H3,(H,23,24,26)/b20-12-
InChIKeyMTCZIIQBOWMOCA-NDENLUEZSA-N
MW419.46 g/mol
LogP6.00
Rot. Bonds4

About (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one

(5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one (PubChem CID 135782484) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one
PubChem CID135782484
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name(5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one
SMILESCc1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C
InChIInChI=1S/C22H17N3O4S/c1-13-3-6-16(11-14(13)2)23-21-20(30-22(26)24-21)12-18-9-10-19(29-18)15-4-7-17(8-5-15)25(27)28/h3-12H,1-2H3,(H,23,24,26)/b20-12-
InChIKeyMTCZIIQBOWMOCA-NDENLUEZSA-N
XLogP6.00
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one
CID 135413275
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-(3,4-dimethylphenyl)imino-1,3-thiazolidin-2-one
CID 135782282
(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782314
(5E)-2-(2,5-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135404484
(5Z)-4-(3-methylphenyl)imino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-2-one
CID 135782430
(5Z)-2-(3,5-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135592688
2-(2,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135469403
(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135508983
4-[5-[(2-oxo-4-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonamide
CID 135498345
(5Z)-2-(4-methoxyphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782321
4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135782451
4-(4-fluorophenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one
CID 135413266

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one?
The IUPAC name of (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one (CID 135782484) is (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one.
What is the SMILES notation for (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one?
The canonical SMILES for (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one is Cc1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C.
What is the InChIKey of (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one?
The InChIKey is MTCZIIQBOWMOCA-NDENLUEZSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13-3-6-16(11-14(13)2)23-21-20(30-22(26)24-21)12-18-9-10-19(29-18)15-4-7-17(8-5-15)25(27)28/h3-12H,1-2H3,(H,23,24,26)/b20-12-.
What are the key properties of (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one?
(5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one has a molecular weight of 419.46 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(3,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 135782484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).