(5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one

C16H10ClN3O3S — CID 6434585

IUPAC(5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2cccc(Cl)c2)NC(=S)N1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClN3O3S/c17-11-5-3-4-10(8-11)9-12-15(21)19(16(24)18-12)13-6-1-2-7-14(13)20(22)23/h1-9H,(H,18,24)/b12-9-
InChIKeyQZEMZIUPWKSDJL-XFXZXTDPSA-N
MW359.79 g/mol
LogP3.51
Rot. Bonds3

About (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 6434585) has the molecular formula C16H10ClN3O3S and a molecular weight of 359.79 g/mol. Its IUPAC name is (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID6434585
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.79 g/mol
Exact Mass359.01
IUPAC Name(5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2cccc(Cl)c2)NC(=S)N1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClN3O3S/c17-11-5-3-4-10(8-11)9-12-15(21)19(16(24)18-12)13-6-1-2-7-14(13)20(22)23/h1-9H,(H,18,24)/b12-9-
InChIKeyQZEMZIUPWKSDJL-XFXZXTDPSA-N
XLogP3.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510508
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510465
(5Z)-3-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435152
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546727
(5Z)-3-(4-bromophenyl)-5-[(3-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6434273
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6434612
5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 71318776
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839
(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435081
(5Z)-3-(3-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435145
1-(3-chlorophenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356859
(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26492936

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one (CID 6434585) is (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2cccc(Cl)c2)NC(=S)N1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QZEMZIUPWKSDJL-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H10ClN3O3S/c17-11-5-3-4-10(8-11)9-12-15(21)19(16(24)18-12)13-6-1-2-7-14(13)20(22)23/h1-9H,(H,18,24)/b12-9-.
What are the key properties of (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 359.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6434585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).