4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate

C16H10N3O4S- — CID 7431468

IUPAC4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate
SMILESO=C1/C(=C/c2cc([N+](=O)[O-])ccc2[O-])NC(=S)N1c1ccccc1
InChIInChI=1S/C16H11N3O4S/c20-14-7-6-12(19(22)23)8-10(14)9-13-15(21)18(16(24)17-13)11-4-2-1-3-5-11/h1-9,20H,(H,17,24)/p-1/b13-9-
InChIKeyHBKDIINMVXTTNE-LCYFTJDESA-M
MW340.34 g/mol
LogP1.93
Rot. Bonds3

About 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate

4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate (PubChem CID 7431468) has the molecular formula C16H10N3O4S- and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate
PubChem CID7431468
Molecular FormulaC16H10N3O4S-
Molecular Weight340.34 g/mol
Exact Mass340.04
IUPAC Name4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate
SMILESO=C1/C(=C/c2cc([N+](=O)[O-])ccc2[O-])NC(=S)N1c1ccccc1
InChIInChI=1S/C16H11N3O4S/c20-14-7-6-12(19(22)23)8-10(14)9-13-15(21)18(16(24)17-13)11-4-2-1-3-5-11/h1-9,20H,(H,17,24)/p-1/b13-9-
InChIKeyHBKDIINMVXTTNE-LCYFTJDESA-M
XLogP1.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 126015358
(5Z)-3-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435152
(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435081
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 2188490
(5Z)-3-(3-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435145
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 34258040
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161
5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 1285570
3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 6368565
5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 4766570
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 2584504

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate?
The IUPAC name of 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate (CID 7431468) is 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate.
What is the SMILES notation for 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate?
The canonical SMILES for 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate is O=C1/C(=C/c2cc([N+](=O)[O-])ccc2[O-])NC(=S)N1c1ccccc1.
What is the InChIKey of 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate?
The InChIKey is HBKDIINMVXTTNE-LCYFTJDESA-M. The full InChI is InChI=1S/C16H11N3O4S/c20-14-7-6-12(19(22)23)8-10(14)9-13-15(21)18(16(24)17-13)11-4-2-1-3-5-11/h1-9,20H,(H,17,24)/p-1/b13-9-.
What are the key properties of 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate?
4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate has a molecular weight of 340.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate is sourced from PubChem (CID 7431468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).