methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H15ClN2O4S — CID 90668337

IUPACmethyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\C(=O)c2ccc(C)cc2)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C20H15ClN2O4S/c1-12-6-8-13(9-7-12)18(25)22-20-23(15-5-3-4-14(21)10-15)19(26)16(28-20)11-17(24)27-2/h3-11H,1-2H3/b16-11+,22-20-
InChIKeyWPUAYMYFUDXGDE-PLLPUHJQSA-N
MW414.87 g/mol
LogP3.98
Rot. Bonds3

About methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 90668337) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID90668337
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Namemethyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\C(=O)c2ccc(C)cc2)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C20H15ClN2O4S/c1-12-6-8-13(9-7-12)18(25)22-20-23(15-5-3-4-14(21)10-15)19(26)16(28-20)11-17(24)27-2/h3-11H,1-2H3/b16-11+,22-20-
InChIKeyWPUAYMYFUDXGDE-PLLPUHJQSA-N
XLogP3.98
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 90668337) is methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\C(=O)c2ccc(C)cc2)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is WPUAYMYFUDXGDE-PLLPUHJQSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c1-12-6-8-13(9-7-12)18(25)22-20-23(15-5-3-4-14(21)10-15)19(26)16(28-20)11-17(24)27-2/h3-11H,1-2H3/b16-11+,22-20-.
What are the key properties of methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 414.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-(3-chlorophenyl)-2-(4-methylbenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 90668337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).