N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide

C15H15N3O6S — CID 4096250

IUPACN-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NN1C(=O)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C15H15N3O6S/c1-9(2)24-8-13(19)16-17-14(20)12(25-15(17)21)7-10-3-5-11(6-4-10)18(22)23/h3-7,9H,8H2,1-2H3,(H,16,19)
InChIKeyDBFTVUIDFRMXBR-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.09
Rot. Bonds6

About N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide

N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide (PubChem CID 4096250) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide.

Molecular Properties

Compound NameN-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide
PubChem CID4096250
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC NameN-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NN1C(=O)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C15H15N3O6S/c1-9(2)24-8-13(19)16-17-14(20)12(25-15(17)21)7-10-3-5-11(6-4-10)18(22)23/h3-7,9H,8H2,1-2H3,(H,16,19)
InChIKeyDBFTVUIDFRMXBR-UHFFFAOYSA-N
XLogP2.09
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2884630
2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16797909
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126357346
2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126350234
methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262
methyl (2R)-2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126108974
methyl 4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4184428
N-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6376042
2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 2514092
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
methyl 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6377209
N-(4-chlorophenyl)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632002

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide?
The IUPAC name of N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide (CID 4096250) is N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide.
What is the SMILES notation for N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide?
The canonical SMILES for N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide is CC(C)OCC(=O)NN1C(=O)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide?
The InChIKey is DBFTVUIDFRMXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-9(2)24-8-13(19)16-17-14(20)12(25-15(17)21)7-10-3-5-11(6-4-10)18(22)23/h3-7,9H,8H2,1-2H3,(H,16,19).
What are the key properties of N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide?
N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide has a molecular weight of 365.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 4096250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).