(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C21H19ClN2O3S — CID 46633353

IUPAC(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc2c(cc1/C=C1\NC(=S)N(Cc3ccccc3Cl)C1=O)OC(C)C2
InChIInChI=1S/C21H19ClN2O3S/c1-12-7-14-9-18(26-2)15(10-19(14)27-12)8-17-20(25)24(21(28)23-17)11-13-5-3-4-6-16(13)22/h3-6,8-10,12H,7,11H2,1-2H3,(H,23,28)/b17-8-
InChIKeyHEWXTXNBZXLLBD-IUXPMGMMSA-N
MW414.91 g/mol
LogP3.93
Rot. Bonds4

About (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 46633353) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID46633353
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc2c(cc1/C=C1\NC(=S)N(Cc3ccccc3Cl)C1=O)OC(C)C2
InChIInChI=1S/C21H19ClN2O3S/c1-12-7-14-9-18(26-2)15(10-19(14)27-12)8-17-20(25)24(21(28)23-17)11-13-5-3-4-6-16(13)22/h3-6,8-10,12H,7,11H2,1-2H3,(H,23,28)/b17-8-
InChIKeyHEWXTXNBZXLLBD-IUXPMGMMSA-N
XLogP3.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46813859
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 24510409
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510392
(5E)-3-[(2-chlorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50863992
2-[5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71902699
(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 24510429
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510441
(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 78801450
(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17475471
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408391
5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 804285

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 46633353) is (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc2c(cc1/C=C1\NC(=S)N(Cc3ccccc3Cl)C1=O)OC(C)C2.
What is the InChIKey of (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HEWXTXNBZXLLBD-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-12-7-14-9-18(26-2)15(10-19(14)27-12)8-17-20(25)24(21(28)23-17)11-13-5-3-4-6-16(13)22/h3-6,8-10,12H,7,11H2,1-2H3,(H,23,28)/b17-8-.
What are the key properties of (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 414.91 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 46633353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).