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

C16H10IN3O3S — CID 6435081

IUPAC(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2[N+](=O)[O-])NC(=S)N1c1cccc(I)c1
InChIInChI=1S/C16H10IN3O3S/c17-11-5-3-6-12(9-11)19-15(21)13(18-16(19)24)8-10-4-1-2-7-14(10)20(22)23/h1-9H,(H,18,24)/b13-8-
InChIKeyKEUWRSYUGRVVJE-JYRVWZFOSA-N
MW451.25 g/mol
LogP3.46
Rot. Bonds3

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

(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 6435081) has the molecular formula C16H10IN3O3S and a molecular weight of 451.25 g/mol. Its IUPAC name is (5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID6435081
Molecular FormulaC16H10IN3O3S
Molecular Weight451.25 g/mol
Exact Mass450.95
IUPAC Name(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2[N+](=O)[O-])NC(=S)N1c1cccc(I)c1
InChIInChI=1S/C16H10IN3O3S/c17-11-5-3-6-12(9-11)19-15(21)13(18-16(19)24)8-10-4-1-2-7-14(10)20(22)23/h1-9H,(H,18,24)/b13-8-
InChIKeyKEUWRSYUGRVVJE-JYRVWZFOSA-N
XLogP3.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-3-(3-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435145
4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate
CID 7431468
(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545503
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
CID 6434585
(5Z)-3-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435152
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
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 34258040
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510508
5-[(2,3-difluorophenyl)methylidene]-3-(3-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 72688892
(5Z)-3-(4-methylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 6434616

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 6435081) is (5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2ccccc2[N+](=O)[O-])NC(=S)N1c1cccc(I)c1.
What is the InChIKey of (5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KEUWRSYUGRVVJE-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H10IN3O3S/c17-11-5-3-6-12(9-11)19-15(21)13(18-16(19)24)8-10-4-1-2-7-14(10)20(22)23/h1-9H,(H,18,24)/b13-8-.
What are the key properties of (5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 451.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6435081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).