(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C17H13ClN2O2S — CID 19548303

IUPAC(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\C(Cl)=C\c2ccccc2)NC(=S)N1Cc1ccco1
InChIInChI=1S/C17H13ClN2O2S/c18-13(9-12-5-2-1-3-6-12)10-15-16(21)20(17(23)19-15)11-14-7-4-8-22-14/h1-10H,11H2,(H,19,23)/b13-9-,15-10+
InChIKeyWVYFGGJRZKEUQS-AYMWWVTDSA-N
MW344.82 g/mol
LogP3.66
Rot. Bonds4

About (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548303) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548303
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\C(Cl)=C\c2ccccc2)NC(=S)N1Cc1ccco1
InChIInChI=1S/C17H13ClN2O2S/c18-13(9-12-5-2-1-3-6-12)10-15-16(21)20(17(23)19-15)11-14-7-4-8-22-14/h1-10H,11H2,(H,19,23)/b13-9-,15-10+
InChIKeyWVYFGGJRZKEUQS-AYMWWVTDSA-N
XLogP3.66
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545431
3-(furan-2-ylmethyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4775792
3-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4775983
(5Z)-3-(furan-2-ylmethyl)-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 26493283
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 9039578
(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547848
(5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 98525614
(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546495
(5E)-3-(furan-2-ylmethyl)-2-sulfanylidene-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]imidazolidin-4-one
CID 47077501
(5E)-3-(furan-2-ylmethyl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548311
(5E)-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547167
(5E)-5-[[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548286

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 19548303) is (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\C(Cl)=C\c2ccccc2)NC(=S)N1Cc1ccco1.
What is the InChIKey of (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WVYFGGJRZKEUQS-AYMWWVTDSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-13(9-12-5-2-1-3-6-12)10-15-16(21)20(17(23)19-15)11-14-7-4-8-22-14/h1-10H,11H2,(H,19,23)/b13-9-,15-10+.
What are the key properties of (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 344.82 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).