methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C18H20N2O4S — CID 139237224

IUPACmethyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\C(=O)C(C)(C)C)N(c2ccccc2C)C1=O
InChIInChI=1S/C18H20N2O4S/c1-11-8-6-7-9-12(11)20-15(22)13(10-14(21)24-5)25-17(20)19-16(23)18(2,3)4/h6-10H,1-5H3/b13-10-,19-17-
InChIKeyILGUPNZTUGNPPW-FBAIOFKCSA-N
MW360.44 g/mol
LogP3.06
Rot. Bonds2

About methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139237224) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139237224
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\C(=O)C(C)(C)C)N(c2ccccc2C)C1=O
InChIInChI=1S/C18H20N2O4S/c1-11-8-6-7-9-12(11)20-15(22)13(10-14(21)24-5)25-17(20)19-16(23)18(2,3)4/h6-10H,1-5H3/b13-10-,19-17-
InChIKeyILGUPNZTUGNPPW-FBAIOFKCSA-N
XLogP3.06
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139670007
methyl (2E)-2-[2-(naphthalene-2-carbonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 90668344
methyl 2-[4-oxo-3-phenyl-2-(2-phenylacetyl)imino-1,3-thiazolidin-5-ylidene]acetate
CID 139669909
methyl (2Z)-2-[3-(2,6-dichlorophenyl)-2-(naphthalene-2-carbonylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 142727545
methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 90668337
methyl (2Z)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)acetate
CID 139237246
methyl (2E)-2-[3-(4-chlorophenyl)-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]acetate
CID 6976743
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
2,2-dimethyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 43838443
5-[(4-hydroxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4067069
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 139237224) is methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\C(=O)C(C)(C)C)N(c2ccccc2C)C1=O.
What is the InChIKey of methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is ILGUPNZTUGNPPW-FBAIOFKCSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11-8-6-7-9-12(11)20-15(22)13(10-14(21)24-5)25-17(20)19-16(23)18(2,3)4/h6-10H,1-5H3/b13-10-,19-17-.
What are the key properties of methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 360.44 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(2,2-dimethylpropanoylimino)-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139237224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).