2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

C17H19N3O5S — CID 2514092

IUPAC2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H19N3O5S/c1-17(2,3)15(22)18-8-9-19-14(21)13(26-16(19)23)10-11-4-6-12(7-5-11)20(24)25/h4-7,10H,8-9H2,1-3H3,(H,18,22)/b13-10-
InChIKeyWXQYQNNUWZECQN-RAXLEYEMSA-N
MW377.42 g/mol
LogP2.79
Rot. Bonds5

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

2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (PubChem CID 2514092) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
PubChem CID2514092
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H19N3O5S/c1-17(2,3)15(22)18-8-9-19-14(21)13(26-16(19)23)10-11-4-6-12(7-5-11)20(24)25/h4-7,10H,8-9H2,1-3H3,(H,18,22)/b13-10-
InChIKeyWXQYQNNUWZECQN-RAXLEYEMSA-N
XLogP2.79
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3381218
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
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-dimethylpropanamide
CID 74489233
2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16797909
methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262
methyl 4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4184428
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55755685
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 30846612
(Z)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2570687
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (CID 2514092) is 2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is CC(C)(C)C(=O)NCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The InChIKey is WXQYQNNUWZECQN-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-17(2,3)15(22)18-8-9-19-14(21)13(26-16(19)23)10-11-4-6-12(7-5-11)20(24)25/h4-7,10H,8-9H2,1-3H3,(H,18,22)/b13-10-.
What are the key properties of 2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide has a molecular weight of 377.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 2514092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).