(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one

C21H18ClN3O5S — CID 19548719

IUPAC(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H18ClN3O5S/c1-29-18-6-2-12(9-17-20(26)24(14-3-4-14)21(31)23-17)8-13(18)11-30-19-7-5-15(25(27)28)10-16(19)22/h2,5-10,14H,3-4,11H2,1H3,(H,23,31)/b17-9+
InChIKeyGYEZKJIZKUXEOK-RQZCQDPDSA-N
MW459.91 g/mol
LogP4.06
Rot. Bonds7

About (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548719) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19548719
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H18ClN3O5S/c1-29-18-6-2-12(9-17-20(26)24(14-3-4-14)21(31)23-17)8-13(18)11-30-19-7-5-15(25(27)28)10-16(19)22/h2,5-10,14H,3-4,11H2,1H3,(H,23,31)/b17-9+
InChIKeyGYEZKJIZKUXEOK-RQZCQDPDSA-N
XLogP4.06
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548561
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288010
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547155
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547717
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546247
(5E)-3-cyclopropyl-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548733
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547735
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1286173
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546052
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546263

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one (CID 19548719) is (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GYEZKJIZKUXEOK-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-29-18-6-2-12(9-17-20(26)24(14-3-4-14)21(31)23-17)8-13(18)11-30-19-7-5-15(25(27)28)10-16(19)22/h2,5-10,14H,3-4,11H2,1H3,(H,23,31)/b17-9+.
What are the key properties of (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 459.91 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).