methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H15ClN2O4S — CID 139237221

IUPACmethyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\C(=O)c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H15ClN2O4S/c1-27-17(24)11-16-19(26)23(12-13-5-3-2-4-6-13)20(28-16)22-18(25)14-7-9-15(21)10-8-14/h2-11H,12H2,1H3/b16-11-,22-20-
InChIKeyRUVHVJAIOUYGDF-OXRKSLHJSA-N
MW414.87 g/mol
LogP3.67
Rot. Bonds4

About methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139237221) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139237221
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Namemethyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\C(=O)c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H15ClN2O4S/c1-27-17(24)11-16-19(26)23(12-13-5-3-2-4-6-13)20(28-16)22-18(25)14-7-9-15(21)10-8-14/h2-11H,12H2,1H3/b16-11-,22-20-
InChIKeyRUVHVJAIOUYGDF-OXRKSLHJSA-N
XLogP3.67
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.67
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 (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 139237221) is methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\C(=O)c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is RUVHVJAIOUYGDF-OXRKSLHJSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c1-27-17(24)11-16-19(26)23(12-13-5-3-2-4-6-13)20(28-16)22-18(25)14-7-9-15(21)10-8-14/h2-11H,12H2,1H3/b16-11-,22-20-.
What are the key properties of methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 414.87 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[3-benzyl-2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139237221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).