(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C25H21N3O5S — CID 19546460

IUPAC(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)cc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O5S/c1-16-5-3-6-19(11-16)27-24(29)22(26-25(27)34)13-17-9-10-23(32-2)18(12-17)15-33-21-8-4-7-20(14-21)28(30)31/h3-14H,15H2,1-2H3,(H,26,34)/b22-13+
InChIKeyRLEUBMKYRRSFAV-LPYMAVHISA-N
MW475.53 g/mol
LogP4.75
Rot. Bonds7

About (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546460) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546460
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)cc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O5S/c1-16-5-3-6-19(11-16)27-24(29)22(26-25(27)34)13-17-9-10-23(32-2)18(12-17)15-33-21-8-4-7-20(14-21)28(30)31/h3-14H,15H2,1-2H3,(H,26,34)/b22-13+
InChIKeyRLEUBMKYRRSFAV-LPYMAVHISA-N
XLogP4.75
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.75
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)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546923
(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546504
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546381
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547465
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19289846
(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547533
(5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548066
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288010
(5E)-3-(4-ethoxyphenyl)-5-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547458
(5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545830
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546445
(5E)-5-[[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545817

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546460) is (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)cc1COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RLEUBMKYRRSFAV-LPYMAVHISA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-16-5-3-6-19(11-16)27-24(29)22(26-25(27)34)13-17-9-10-23(32-2)18(12-17)15-33-21-8-4-7-20(14-21)28(30)31/h3-14H,15H2,1-2H3,(H,26,34)/b22-13+.
What are the key properties of (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 475.53 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).