(5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C15H10N4O4S — CID 138376656

IUPAC(5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1
InChIInChI=1S/C15H10N4O4S/c16-15-18-14(20)12(24-15)7-9-1-4-11(5-2-9)23-13-6-3-10(8-17-13)19(21)22/h1-8H,(H2,16,18,20)/b12-7+
InChIKeyXWTBCBVPLDSBBI-KPKJPENVSA-N
MW342.34 g/mol
LogP2.92
Rot. Bonds4

About (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 138376656) has the molecular formula C15H10N4O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID138376656
Molecular FormulaC15H10N4O4S
Molecular Weight342.34 g/mol
Exact Mass342.04
IUPAC Name(5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1
InChIInChI=1S/C15H10N4O4S/c16-15-18-14(20)12(24-15)7-9-1-4-11(5-2-9)23-13-6-3-10(8-17-13)19(21)22/h1-8H,(H2,16,18,20)/b12-7+
InChIKeyXWTBCBVPLDSBBI-KPKJPENVSA-N
XLogP2.92
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3984250
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
(5Z)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5346092
(5E)-3-(4-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126206098
5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
1-(2-methylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1336496
methyl 2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509664
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154791245
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 86206726
(5E)-1-(2-ethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5349066
ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924650
propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6002079

Frequently Asked Questions

What is the IUPAC name of (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 138376656) is (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1.
What is the InChIKey of (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XWTBCBVPLDSBBI-KPKJPENVSA-N. The full InChI is InChI=1S/C15H10N4O4S/c16-15-18-14(20)12(24-15)7-9-1-4-11(5-2-9)23-13-6-3-10(8-17-13)19(21)22/h1-8H,(H2,16,18,20)/b12-7+.
What are the key properties of (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 342.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 138376656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).