(5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one

C19H14ClN3O3S — CID 24510405

IUPAC(5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])NC(=S)N1Cc1ccccc1Cl
InChIInChI=1S/C19H14ClN3O3S/c20-15-9-3-1-7-14(15)12-22-18(24)16(21-19(22)27)10-5-8-13-6-2-4-11-17(13)23(25)26/h1-11H,12H2,(H,21,27)/b8-5+,16-10-
InChIKeyLRXZEWASDFEPNF-HZTSYULXSA-N
MW399.86 g/mol
LogP4.06
Rot. Bonds5

About (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510405) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID24510405
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name(5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])NC(=S)N1Cc1ccccc1Cl
InChIInChI=1S/C19H14ClN3O3S/c20-15-9-3-1-7-14(15)12-22-18(24)16(21-19(22)27)10-5-8-13-6-2-4-11-17(13)23(25)26/h1-11H,12H2,(H,21,27)/b8-5+,16-10-
InChIKeyLRXZEWASDFEPNF-HZTSYULXSA-N
XLogP4.06
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.06
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)-1-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180156
(5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione
CID 126238521
(5E)-5-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]-3-phenylimidazolidine-2,4-dione
CID 2300363
(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17475471
(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545503
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510392
1-(3-chlorophenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356859
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510441
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257287
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 12005036

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one (CID 24510405) is (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])NC(=S)N1Cc1ccccc1Cl.
What is the InChIKey of (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LRXZEWASDFEPNF-HZTSYULXSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-15-9-3-1-7-14(15)12-22-18(24)16(21-19(22)27)10-5-8-13-6-2-4-11-17(13)23(25)26/h1-11H,12H2,(H,21,27)/b8-5+,16-10-.
What are the key properties of (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 399.86 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).