(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C22H14ClN3O3S2 — CID 135951038

IUPAC(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClN3O3S2/c23-15-7-9-17(10-8-15)30-19-11-6-14(12-18(19)26(28)29)13-20-21(27)25-22(31-20)24-16-4-2-1-3-5-16/h1-13H,(H,24,25,27)/b20-13+
InChIKeyFUTZSWLKVVPUDM-DEDYPNTBSA-N
MW467.96 g/mol
LogP6.29
Rot. Bonds5

About (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135951038) has the molecular formula C22H14ClN3O3S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135951038
Molecular FormulaC22H14ClN3O3S2
Molecular Weight467.96 g/mol
Exact Mass467.02
IUPAC Name(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClN3O3S2/c23-15-7-9-17(10-8-15)30-19-11-6-14(12-18(19)26(28)29)13-20-21(27)25-22(31-20)24-16-4-2-1-3-5-16/h1-13H,(H,24,25,27)/b20-13+
InChIKeyFUTZSWLKVVPUDM-DEDYPNTBSA-N
XLogP6.29
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 56.29
H-Bond Donors ≤ 51
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

5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135510222
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841223
(5Z)-2-(4-chlorophenyl)imino-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137043407
(5E)-5-benzylidene-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063937
(5E)-2-(3-chlorophenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062975
2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide
CID 137035995
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064762
(5Z)-5-[(2-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135628665
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135437461
[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate
CID 137021311
[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 137118949
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135951038) is (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is FUTZSWLKVVPUDM-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H14ClN3O3S2/c23-15-7-9-17(10-8-15)30-19-11-6-14(12-18(19)26(28)29)13-20-21(27)25-22(31-20)24-16-4-2-1-3-5-16/h1-13H,(H,24,25,27)/b20-13+.
What are the key properties of (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 467.96 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135951038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).