(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one

C12H8ClN3O3S — CID 66488757

IUPAC(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\C(Cl)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8ClN3O3S/c13-8(6-10-11(17)15-12(20)14-10)5-7-1-3-9(4-2-7)16(18)19/h1-6H,(H2,14,15,17,20)/b8-5-,10-6-
InChIKeyFTCLWOSVEIFYMQ-UQZKWGPRSA-N
MW309.73 g/mol
LogP2.06
Rot. Bonds3

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

(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 66488757) has the molecular formula C12H8ClN3O3S and a molecular weight of 309.73 g/mol. Its IUPAC name is (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID66488757
Molecular FormulaC12H8ClN3O3S
Molecular Weight309.73 g/mol
Exact Mass309.00
IUPAC Name(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\C(Cl)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8ClN3O3S/c13-8(6-10-11(17)15-12(20)14-10)5-7-1-3-9(4-2-7)16(18)19/h1-6H,(H2,14,15,17,20)/b8-5-,10-6-
InChIKeyFTCLWOSVEIFYMQ-UQZKWGPRSA-N
XLogP2.06
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
(5Z)-5-[[1-(4-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 142748603
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6871953
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5334028
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 124544780
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
3-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4151668
(5E)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7744764
4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol
CID 54560648
5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3752635
2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4075170
3-[[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44537532

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one (CID 66488757) is (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C\C(Cl)=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FTCLWOSVEIFYMQ-UQZKWGPRSA-N. The full InChI is InChI=1S/C12H8ClN3O3S/c13-8(6-10-11(17)15-12(20)14-10)5-7-1-3-9(4-2-7)16(18)19/h1-6H,(H2,14,15,17,20)/b8-5-,10-6-.
What are the key properties of (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 309.73 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 66488757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).