dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate

C14H15NO4S — CID 139057456

IUPACdimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1SCCN1c1ccccc1
InChIInChI=1S/C14H15NO4S/c1-18-13(16)11(14(17)19-2)12-15(8-9-20-12)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyNZSFNQOIMMHQJX-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.80
Rot. Bonds3

About dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate

dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate (PubChem CID 139057456) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate
PubChem CID139057456
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Namedimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1SCCN1c1ccccc1
InChIInChI=1S/C14H15NO4S/c1-18-13(16)11(14(17)19-2)12-15(8-9-20-12)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyNZSFNQOIMMHQJX-UHFFFAOYSA-N
XLogP1.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 15317204
dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate
CID 101070076
methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate
CID 137292229
4-phenylthiomorpholin-3-one
CID 70476130
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl (2R,3R)-3-methoxy-1-phenylpyrrolidine-2-carboxylate
CID 164769702
methyl 2-[methyl-(2-oxo-1-phenylpyrrolidine-3-carbonyl)amino]acetate
CID 45202877
4-methoxy-N-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95234404
(6Z)-10-phenylsulfanyl-6-(3-phenyl-1,3-thiazolidin-2-ylidene)decanenitrile
CID 21300938
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate
CID 171833712
3,4-dimethoxy-N-(2-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 136524569

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate (CID 139057456) is dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate is COC(=O)C(C(=O)OC)=C1SCCN1c1ccccc1.
What is the InChIKey of dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate?
The InChIKey is NZSFNQOIMMHQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-18-13(16)11(14(17)19-2)12-15(8-9-20-12)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate?
dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate has a molecular weight of 293.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate is sourced from PubChem (CID 139057456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).