(4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione

C36H36N4O4S2 — CID 172972681

IUPAC(4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione
SMILESC=Cc1ccc(COC(=O)CO/N=C(/c2ccc(SC)cc2)N2CCOCC2)cc1.S=c1[nH]c2ccccc2n1-c1ccccc1
InChIInChI=1S/C23H26N2O4S.C13H10N2S/c1-3-18-4-6-19(7-5-18)16-28-22(26)17-29-24-23(25-12-14-27-15-13-25)20-8-10-21(30-2)11-9-20;16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h3-11H,1,12-17H2,2H3;1-9H,(H,14,16)/b24-23-;
InChIKeyIEFFNRKXDGTMPN-DCXSSQDFSA-N
MW652.84 g/mol
LogP7.49
Rot. Bonds9

About (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione

(4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione (PubChem CID 172972681) has the molecular formula C36H36N4O4S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione
PubChem CID172972681
Molecular FormulaC36H36N4O4S2
Molecular Weight652.84 g/mol
Exact Mass652.22
IUPAC Name(4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione
SMILESC=Cc1ccc(COC(=O)CO/N=C(/c2ccc(SC)cc2)N2CCOCC2)cc1.S=c1[nH]c2ccccc2n1-c1ccccc1
InChIInChI=1S/C23H26N2O4S.C13H10N2S/c1-3-18-4-6-19(7-5-18)16-28-22(26)17-29-24-23(25-12-14-27-15-13-25)20-8-10-21(30-2)11-9-20;16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h3-11H,1,12-17H2,2H3;1-9H,(H,14,16)/b24-23-;
InChIKeyIEFFNRKXDGTMPN-DCXSSQDFSA-N
XLogP7.49
TPSA81.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate
CID 20789654
(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate
CID 58785603
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;(4-ethenylphenyl)methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetate;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one;methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;(Z)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-yl-N-prop-2-enoxypropan-1-imine;2-[2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetyl]oxyethyl prop-2-enoate
CID 172980887
2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid
CID 71169811
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
3-[(4-ethenylphenyl)methyl]-7-methyl-5-(morpholine-4-carbonyl)-1-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 53096944
benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-methylsulfanylbenzoate
CID 8913443
bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid
CID 160765372
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
(4-methylsulfanylphenyl)methyl 2-benzamidoacetate
CID 7783424
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione?
The IUPAC name of (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione (CID 172972681) is (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione.
What is the SMILES notation for (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione?
The canonical SMILES for (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione is C=Cc1ccc(COC(=O)CO/N=C(/c2ccc(SC)cc2)N2CCOCC2)cc1.S=c1[nH]c2ccccc2n1-c1ccccc1.
What is the InChIKey of (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione?
The InChIKey is IEFFNRKXDGTMPN-DCXSSQDFSA-N. The full InChI is InChI=1S/C23H26N2O4S.C13H10N2S/c1-3-18-4-6-19(7-5-18)16-28-22(26)17-29-24-23(25-12-14-27-15-13-25)20-8-10-21(30-2)11-9-20;16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h3-11H,1,12-17H2,2H3;1-9H,(H,14,16)/b24-23-;.
What are the key properties of (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione?
(4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione has a molecular weight of 652.84 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 172972681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).