3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide

C18H16N4O6S — CID 2649233

IUPAC3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H16N4O6S/c1-10-15(11(2)28-20-10)16(23)19-7-8-21-17(24)14(29-18(21)25)9-12-3-5-13(6-4-12)22(26)27/h3-6,9H,7-8H2,1-2H3,(H,19,23)/b14-9+
InChIKeyDLFUANDOJPVJJZ-NTEUORMPSA-N
MW416.42 g/mol
LogP2.67
Rot. Bonds6

About 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide

3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 2649233) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide
PubChem CID2649233
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H16N4O6S/c1-10-15(11(2)28-20-10)16(23)19-7-8-21-17(24)14(29-18(21)25)9-12-3-5-13(6-4-12)22(26)27/h3-6,9H,7-8H2,1-2H3,(H,19,23)/b14-9+
InChIKeyDLFUANDOJPVJJZ-NTEUORMPSA-N
XLogP2.67
TPSA135.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 2514092
3-(4-fluorophenyl)-5-methyl-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 55605227
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3381218
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 26186599
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55755685
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 6212208
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 43009283
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 30846612
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 30764053
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(dimethylamino)-5-nitrobenzamide
CID 26210959
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 39768743

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide (CID 2649233) is 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is DLFUANDOJPVJJZ-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16N4O6S/c1-10-15(11(2)28-20-10)16(23)19-7-8-21-17(24)14(29-18(21)25)9-12-3-5-13(6-4-12)22(26)27/h3-6,9H,7-8H2,1-2H3,(H,19,23)/b14-9+.
What are the key properties of 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide?
3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 416.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2649233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).