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

C14H12F2N2O3S — CID 17382451

IUPACmethyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCN1C(=O)/C(=C/C(=O)OC)S/C1=N/c1ccc(F)c(F)c1
InChIInChI=1S/C14H12F2N2O3S/c1-3-18-13(20)11(7-12(19)21-2)22-14(18)17-8-4-5-9(15)10(16)6-8/h4-7H,3H2,1-2H3/b11-7-,17-14+
InChIKeyTXBRWVZSUKNUQX-MNKURGEESA-N
MW326.32 g/mol
LogP2.60
Rot. Bonds3

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

methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 17382451) has the molecular formula C14H12F2N2O3S and a molecular weight of 326.32 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID17382451
Molecular FormulaC14H12F2N2O3S
Molecular Weight326.32 g/mol
Exact Mass326.05
IUPAC Namemethyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCN1C(=O)/C(=C/C(=O)OC)S/C1=N/c1ccc(F)c(F)c1
InChIInChI=1S/C14H12F2N2O3S/c1-3-18-13(20)11(7-12(19)21-2)22-14(18)17-8-4-5-9(15)10(16)6-8/h4-7H,3H2,1-2H3/b11-7-,17-14+
InChIKeyTXBRWVZSUKNUQX-MNKURGEESA-N
XLogP2.60
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.60
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'}

Analyze methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate with MolForge

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Related Compounds

methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6536353
methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 5136846
methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate
CID 7318422
methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
CID 7323961
methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21231926
ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4033933
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3584077
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486703
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 9485955
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126254940

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 17382451) is methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCN1C(=O)/C(=C/C(=O)OC)S/C1=N/c1ccc(F)c(F)c1.
What is the InChIKey of methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is TXBRWVZSUKNUQX-MNKURGEESA-N. The full InChI is InChI=1S/C14H12F2N2O3S/c1-3-18-13(20)11(7-12(19)21-2)22-14(18)17-8-4-5-9(15)10(16)6-8/h4-7H,3H2,1-2H3/b11-7-,17-14+.
What are the key properties of methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 326.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 17382451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).