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

C17H18N2O5S — CID 139670007

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(=NC(=O)OC(C)(C)C)N(c2ccccc2)C1=O
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)24-16(22)18-15-19(11-8-6-5-7-9-11)14(21)12(25-15)10-13(20)23-4/h5-10H,1-4H3
InChIKeyZBYSARDIPYQESV-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.11
Rot. Bonds2

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

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139670007) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139670007
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(=NC(=O)OC(C)(C)C)N(c2ccccc2)C1=O
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)24-16(22)18-15-19(11-8-6-5-7-9-11)14(21)12(25-15)10-13(20)23-4/h5-10H,1-4H3
InChIKeyZBYSARDIPYQESV-UHFFFAOYSA-N
XLogP3.11
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate with MolForge

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Related Compounds

methyl 2-[4-oxo-3-phenyl-2-(2-phenylacetyl)imino-1,3-thiazolidin-5-ylidene]acetate
CID 139669909
methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 90668344
methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139237224
methyl (2Z)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)acetate
CID 139237246
methyl 2-[2-[(4-nitrophenyl)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 73262756
tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate
CID 139669957
methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 90668337
ethyl (2Z)-2-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)acetate
CID 102361310
methyl (2Z)-2-[3-[2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-2-pentanoylimino-1,3-thiazolidin-3-yl]phenyl]-4-oxo-2-pentanoylimino-1,3-thiazolidin-5-ylidene]acetate
CID 134612345
methyl (2E)-2-[3-(4-chlorophenyl)-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]acetate
CID 6976743
methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate
CID 2719217
methyl (2E)-2-[4-oxo-2-pyridin-2-ylimino-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]acetate
CID 6976738

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (CID 139670007) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is COC(=O)C=C1SC(=NC(=O)OC(C)(C)C)N(c2ccccc2)C1=O.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is ZBYSARDIPYQESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-17(2,3)24-16(22)18-15-19(11-8-6-5-7-9-11)14(21)12(25-15)10-13(20)23-4/h5-10H,1-4H3.
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 362.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139670007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).