methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate

C17H12ClFN2O3S2 — CID 7318422

IUPACmethyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2cccs2)C1=O
InChIInChI=1S/C17H12ClFN2O3S2/c1-24-15(22)8-14-16(23)21(9-11-3-2-6-25-11)17(26-14)20-10-4-5-13(19)12(18)7-10/h2-8H,9H2,1H3/b14-8+,20-17-
InChIKeyZIWKOJQWCGTETP-GUVYHVJLSA-N
MW410.88 g/mol
LogP4.36
Rot. Bonds4

About methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 7318422) has the molecular formula C17H12ClFN2O3S2 and a molecular weight of 410.88 g/mol. Its IUPAC name is methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate
PubChem CID7318422
Molecular FormulaC17H12ClFN2O3S2
Molecular Weight410.88 g/mol
Exact Mass410.00
IUPAC Namemethyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2cccs2)C1=O
InChIInChI=1S/C17H12ClFN2O3S2/c1-24-15(22)8-14-16(23)21(9-11-3-2-6-25-11)17(26-14)20-10-4-5-13(19)12(18)7-10/h2-8H,9H2,1H3/b14-8+,20-17-
InChIKeyZIWKOJQWCGTETP-GUVYHVJLSA-N
XLogP4.36
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[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 (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17382451
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
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one
CID 2424217
5-[(2-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one
CID 4665055
methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3584077
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
methyl (2E)-2-[3-(furan-2-ylmethyl)-2-(furan-2-ylmethylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 7324541
methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 3441467

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate (CID 7318422) is methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2cccs2)C1=O.
What is the InChIKey of methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is ZIWKOJQWCGTETP-GUVYHVJLSA-N. The full InChI is InChI=1S/C17H12ClFN2O3S2/c1-24-15(22)8-14-16(23)21(9-11-3-2-6-25-11)17(26-14)20-10-4-5-13(19)12(18)7-10/h2-8H,9H2,1H3/b14-8+,20-17-.
What are the key properties of methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 410.88 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 7318422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).