(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid

C28H27NO3S2 — CID 135005315

IUPAC(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid
SMILESCN(C)c1ccc(/C=C/C(=O)C(C(=O)O)=C(SCc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C28H27NO3S2/c1-29(2)24-16-13-21(14-17-24)15-18-25(30)26(27(31)32)28(33-19-22-9-5-3-6-10-22)34-20-23-11-7-4-8-12-23/h3-18H,19-20H2,1-2H3,(H,31,32)/b18-15+
InChIKeyLWZAVJZMSCYYRZ-OBGWFSINSA-N
MW489.66 g/mol
LogP6.50
Rot. Bonds11

About (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid

(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid (PubChem CID 135005315) has the molecular formula C28H27NO3S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid
PubChem CID135005315
Molecular FormulaC28H27NO3S2
Molecular Weight489.66 g/mol
Exact Mass489.14
IUPAC Name(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid
SMILESCN(C)c1ccc(/C=C/C(=O)C(C(=O)O)=C(SCc2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C28H27NO3S2/c1-29(2)24-16-13-21(14-17-24)15-18-25(30)26(27(31)32)28(33-19-22-9-5-3-6-10-22)34-20-23-11-7-4-8-12-23/h3-18H,19-20H2,1-2H3,(H,31,32)/b18-15+
InChIKeyLWZAVJZMSCYYRZ-OBGWFSINSA-N
XLogP6.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid
CID 135003042
1-[4-(dimethylamino)phenyl]-5-phenylpent-1-en-3-one
CID 2750650
N,N-dimethyl-4-[(E)-3-phenylprop-1-enyl]aniline
CID 10728588
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
2-oxopropyl (E)-3-[4-(dimethylamino)phenyl]-N-phenylprop-2-enimidothioate;hydrobromide
CID 45481190
1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 3869424
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanol
CID 15868831
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-diphenylmethanol
CID 11036914

Frequently Asked Questions

What is the IUPAC name of (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid?
The IUPAC name of (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid (CID 135005315) is (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid.
What is the SMILES notation for (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid?
The canonical SMILES for (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid is CN(C)c1ccc(/C=C/C(=O)C(C(=O)O)=C(SCc2ccccc2)SCc2ccccc2)cc1.
What is the InChIKey of (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid?
The InChIKey is LWZAVJZMSCYYRZ-OBGWFSINSA-N. The full InChI is InChI=1S/C28H27NO3S2/c1-29(2)24-16-13-21(14-17-24)15-18-25(30)26(27(31)32)28(33-19-22-9-5-3-6-10-22)34-20-23-11-7-4-8-12-23/h3-18H,19-20H2,1-2H3,(H,31,32)/b18-15+.
What are the key properties of (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid?
(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid has a molecular weight of 489.66 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid is sourced from PubChem (CID 135005315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).