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

C13H9ClN2O4S — CID 135511500

IUPACmethyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N/C(=O)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C13H9ClN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,18,19)
InChIKeyCGQCKMLIDHTTIR-UHFFFAOYSA-N
MW324.75 g/mol
LogP1.76
Rot. Bonds2

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

methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135511500) has the molecular formula C13H9ClN2O4S and a molecular weight of 324.75 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135511500
Molecular FormulaC13H9ClN2O4S
Molecular Weight324.75 g/mol
Exact Mass324.00
IUPAC Namemethyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N/C(=O)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C13H9ClN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,18,19)
InChIKeyCGQCKMLIDHTTIR-UHFFFAOYSA-N
XLogP1.76
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 51.76
H-Bond Donors ≤ 51
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

bis(N,N-dimethylformamide);methyl (2E)-2-[2-(4-nitrobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 163331096
4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130878
methyl (2E)-2-[2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 137214098
methyl (2Z)-2-[(2Z)-2-[(2,4-dichlorobenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135643200
methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
methyl 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135484675
4-chloro-N-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126921
4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130823
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137124358
4-chloro-N-[(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131074
methyl (2E)-2-[(2Z)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925437
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 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135511500) is methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)C=C1S/C(=N/C(=O)c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is CGQCKMLIDHTTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4S/c1-20-10(17)6-9-12(19)16-13(21-9)15-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,18,19).
What are the key properties of methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 324.75 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135511500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).