methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate

C16H14N2O4S — CID 47077577

IUPACmethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C=C1/SCC(=O)N1Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C16H14N2O4S/c1-21-16(20)8-15-18(14(19)10-23-15)9-12-7-13(22-17-12)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b15-8+
InChIKeyRXTJYTNJERGYJB-OVCLIPMQSA-N
MW330.37 g/mol
LogP2.43
Rot. Bonds4

About methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate

methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 47077577) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID47077577
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namemethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCOC(=O)/C=C1/SCC(=O)N1Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C16H14N2O4S/c1-21-16(20)8-15-18(14(19)10-23-15)9-12-7-13(22-17-12)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b15-8+
InChIKeyRXTJYTNJERGYJB-OVCLIPMQSA-N
XLogP2.43
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one
CID 7668353
(3aR,7aR)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530338
2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17441959
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
CID 17407874
1,3-bis[(5-phenyl-1,2-oxazol-3-yl)methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 55602710
ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9353980
3-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]propanoic acid
CID 60988202
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-oxochromene-2-carboxylate
CID 7614760
3-(5-phenyl-1,2-oxazol-3-yl)propanoic acid
CID 53414694
3,4,5-trimethoxy-N-[[5-(4-phenylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16867498
N-(4-methoxyphenyl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 16878325
N-(4-methoxybutyl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 110619673

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate (CID 47077577) is methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate is COC(=O)/C=C1/SCC(=O)N1Cc1cc(-c2ccccc2)on1.
What is the InChIKey of methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is RXTJYTNJERGYJB-OVCLIPMQSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-21-16(20)8-15-18(14(19)10-23-15)9-12-7-13(22-17-12)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b15-8+.
What are the key properties of methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate?
methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 330.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4-oxo-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 47077577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).