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

C14H14N4O4S — CID 3004864

IUPAC(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
SMILESCC(=O)/C(=C/N1CCNC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O4S/c1-9(19)12(8-17-7-6-15-14(17)23)13(20)16-10-2-4-11(5-3-10)18(21)22/h2-5,8H,6-7H2,1H3,(H,15,23)(H,16,20)/b12-8-
InChIKeyBCRQIVIVOPMCLM-WQLSENKSSA-N
MW334.36 g/mol
LogP1.20
Rot. Bonds5

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

(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide (PubChem CID 3004864) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide.

Molecular Properties

Compound Name(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
PubChem CID3004864
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
SMILESCC(=O)/C(=C/N1CCNC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O4S/c1-9(19)12(8-17-7-6-15-14(17)23)13(20)16-10-2-4-11(5-3-10)18(21)22/h2-5,8H,6-7H2,1H3,(H,15,23)(H,16,20)/b12-8-
InChIKeyBCRQIVIVOPMCLM-WQLSENKSSA-N
XLogP1.20
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
CID 3004860
(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
CID 7912090
(2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide
CID 6051256
(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide
CID 6523721
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)-2-oxoacetamide
CID 18588520
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide
CID 134094325
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60706130
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853223

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide?
The IUPAC name of (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide (CID 3004864) is (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide.
What is the SMILES notation for (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide?
The canonical SMILES for (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide is CC(=O)/C(=C/N1CCNC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide?
The InChIKey is BCRQIVIVOPMCLM-WQLSENKSSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-9(19)12(8-17-7-6-15-14(17)23)13(20)16-10-2-4-11(5-3-10)18(21)22/h2-5,8H,6-7H2,1H3,(H,15,23)(H,16,20)/b12-8-.
What are the key properties of (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide?
(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide has a molecular weight of 334.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(4-nitrophenyl)-3-oxo-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide is sourced from PubChem (CID 3004864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).