propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H17N3O7S — CID 6002079

IUPACpropan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O
InChIInChI=1S/C20H17N3O7S/c1-12(2)29-18(24)11-22-19(25)16(31-20(22)26)9-13-3-6-15(7-4-13)30-17-8-5-14(10-21-17)23(27)28/h3-10,12H,11H2,1-2H3/b16-9+
InChIKeyTVQKATGPEHKALZ-CXUHLZMHSA-N
MW443.44 g/mol
LogP3.77
Rot. Bonds7

About propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 6002079) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID6002079
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Namepropan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O
InChIInChI=1S/C20H17N3O7S/c1-12(2)29-18(24)11-22-19(25)16(31-20(22)26)9-13-3-6-15(7-4-13)30-17-8-5-14(10-21-17)23(27)28/h3-10,12H,11H2,1-2H3/b16-9+
InChIKeyTVQKATGPEHKALZ-CXUHLZMHSA-N
XLogP3.77
TPSA128.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126205471
ethyl 2-[5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924650
methyl 2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509664
N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126201639
(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 22305068
N-(3-chlorophenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126213989
2-methylpropyl 2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220674
propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642179
propyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126202510
propan-2-yl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642407
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126357346
(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126280243

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 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) is propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O.
What is the InChIKey of propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is TVQKATGPEHKALZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-12(2)29-18(24)11-22-19(25)16(31-20(22)26)9-13-3-6-15(7-4-13)30-17-8-5-14(10-21-17)23(27)28/h3-10,12H,11H2,1-2H3/b16-9+.
What are the key properties of propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 443.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 6002079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).