4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid

C15H15NO5S — CID 173389702

IUPAC4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid
SMILESCN(C)C=C(C=C(Sc1ccccc1)C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C15H15NO5S/c1-16(2)9-10(13(17)15(20)21)8-12(14(18)19)22-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,18,19)(H,20,21)
InChIKeyQJJYTZJGDGLIMA-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.85
Rot. Bonds7

About 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid

4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid (PubChem CID 173389702) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid.

Molecular Properties

Compound Name4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid
PubChem CID173389702
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid
SMILESCN(C)C=C(C=C(Sc1ccccc1)C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C15H15NO5S/c1-16(2)9-10(13(17)15(20)21)8-12(14(18)19)22-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,18,19)(H,20,21)
InChIKeyQJJYTZJGDGLIMA-UHFFFAOYSA-N
XLogP1.85
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-phenylsulfanylpent-2-enoic acid
CID 152768255
2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
CID 173389577
(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
CID 88607719
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
[(Z)-1-(dimethylamino)-3-phenyl-3-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 102417247
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 6287102
(Z)-3-naphthalen-2-yl-2-phenylsulfanylprop-2-enoic acid
CID 67638686
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
(E)-1-phenyl-2-phenylsulfanylpent-2-en-1-one
CID 11254187
phenyl N,N-dimethylcarbamodithioate
CID 11063386

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid?
The IUPAC name of 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid (CID 173389702) is 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid.
What is the SMILES notation for 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid?
The canonical SMILES for 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid is CN(C)C=C(C=C(Sc1ccccc1)C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid?
The InChIKey is QJJYTZJGDGLIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-16(2)9-10(13(17)15(20)21)8-12(14(18)19)22-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid?
4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid has a molecular weight of 321.35 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidene)-5-oxo-2-phenylsulfanylhex-2-enedioic acid is sourced from PubChem (CID 173389702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).