(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C17H17IN2O3S — CID 126013980

IUPAC(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESC#CCOc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC
InChIInChI=1S/C17H17IN2O3S/c1-4-7-23-15-12(18)8-11(10-14(15)22-6-3)9-13-16(21)20(5-2)17(24)19-13/h1,8-10H,5-7H2,2-3H3,(H,19,24)/b13-9-
InChIKeyPUNODUJPSHCMSP-LCYFTJDESA-N
MW456.31 g/mol
LogP2.78
Rot. Bonds6

About (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126013980) has the molecular formula C17H17IN2O3S and a molecular weight of 456.31 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126013980
Molecular FormulaC17H17IN2O3S
Molecular Weight456.31 g/mol
Exact Mass456.00
IUPAC Name(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESC#CCOc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC
InChIInChI=1S/C17H17IN2O3S/c1-4-7-23-15-12(18)8-11(10-14(15)22-6-3)9-13-16(21)20(5-2)17(24)19-13/h1,8-10H,5-7H2,2-3H3,(H,19,24)/b13-9-
InChIKeyPUNODUJPSHCMSP-LCYFTJDESA-N
XLogP2.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 52.78
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 73380585
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235516
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6303765
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126252029
(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126239201
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126083196
(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132113
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
CID 126119444
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379137
(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126180947
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5214877
5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 968886

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 126013980) is (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is C#CCOc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC.
What is the InChIKey of (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PUNODUJPSHCMSP-LCYFTJDESA-N. The full InChI is InChI=1S/C17H17IN2O3S/c1-4-7-23-15-12(18)8-11(10-14(15)22-6-3)9-13-16(21)20(5-2)17(24)19-13/h1,8-10H,5-7H2,2-3H3,(H,19,24)/b13-9-.
What are the key properties of (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 456.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126013980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).