(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

C20H19BrN2O2S — CID 19548529

IUPAC(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(Br)cc1/C=C1\NC(=S)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C20H19BrN2O2S/c1-3-25-18-10-9-16(21)11-15(18)12-17-19(24)23(20(26)22-17)13(2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,22,26)/b17-12-
InChIKeyRDKDVFKULWTOTN-ATVHPVEESA-N
MW431.36 g/mol
LogP4.67
Rot. Bonds5

About (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548529) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548529
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Name(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(Br)cc1/C=C1\NC(=S)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C20H19BrN2O2S/c1-3-25-18-10-9-16(21)11-15(18)12-17-19(24)23(20(26)22-17)13(2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,22,26)/b17-12-
InChIKeyRDKDVFKULWTOTN-ATVHPVEESA-N
XLogP4.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.67
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

(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19548400
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 3994258
(5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548502
(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 17376880
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545860
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1489885
(5Z)-5-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 5430606
2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 2301043
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5062595
(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548396
5-[(2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1209238
(5Z)-5-[[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548441

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (CID 19548529) is (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(Br)cc1/C=C1\NC(=S)N(C(C)c2ccccc2)C1=O.
What is the InChIKey of (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RDKDVFKULWTOTN-ATVHPVEESA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-3-25-18-10-9-16(21)11-15(18)12-17-19(24)23(20(26)22-17)13(2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,22,26)/b17-12-.
What are the key properties of (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 431.36 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).