(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide

C14H12N4O5S — CID 3004860

IUPAC(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
SMILESCC(=O)/C(=C/N1CC(=O)NC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O5S/c1-8(19)11(6-17-7-12(20)16-14(17)24)13(21)15-9-2-4-10(5-3-9)18(22)23/h2-6H,7H2,1H3,(H,15,21)(H,16,20,24)/b11-6-
InChIKeyRBZMTAYQPFCXHI-WDZFZDKYSA-N
MW348.34 g/mol
LogP0.72
Rot. Bonds5

About (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide

(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide (PubChem CID 3004860) has the molecular formula C14H12N4O5S and a molecular weight of 348.34 g/mol. Its IUPAC name is (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide.

Molecular Properties

Compound Name(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
PubChem CID3004860
Molecular FormulaC14H12N4O5S
Molecular Weight348.34 g/mol
Exact Mass348.05
IUPAC Name(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
SMILESCC(=O)/C(=C/N1CC(=O)NC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O5S/c1-8(19)11(6-17-7-12(20)16-14(17)24)13(21)15-9-2-4-10(5-3-9)18(22)23/h2-6H,7H2,1H3,(H,15,21)(H,16,20,24)/b11-6-
InChIKeyRBZMTAYQPFCXHI-WDZFZDKYSA-N
XLogP0.72
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide
CID 6051256
(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
CID 3004864
(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
CID 7912090
4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide
CID 134094325
(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide
CID 6523721
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108852902
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)-2-oxoacetamide
CID 18588520
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853223
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide?
The IUPAC name of (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide (CID 3004860) is (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide.
What is the SMILES notation for (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide?
The canonical SMILES for (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide is CC(=O)/C(=C/N1CC(=O)NC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide?
The InChIKey is RBZMTAYQPFCXHI-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H12N4O5S/c1-8(19)11(6-17-7-12(20)16-14(17)24)13(21)15-9-2-4-10(5-3-9)18(22)23/h2-6H,7H2,1H3,(H,15,21)(H,16,20,24)/b11-6-.
What are the key properties of (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide?
(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide has a molecular weight of 348.34 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide is sourced from PubChem (CID 3004860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).