methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H16ClFN2O4S — CID 6536353

IUPACmethyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H16ClFN2O4S/c1-27-14-6-3-12(4-7-14)11-24-19(26)17(10-18(25)28-2)29-20(24)23-13-5-8-16(22)15(21)9-13/h3-10H,11H2,1-2H3/b17-10-,23-20-
InChIKeyQKXOPCJFTDMMAN-PLISCHTNSA-N
MW434.88 g/mol
LogP4.31
Rot. Bonds5

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

methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 6536353) has the molecular formula C20H16ClFN2O4S and a molecular weight of 434.88 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID6536353
Molecular FormulaC20H16ClFN2O4S
Molecular Weight434.88 g/mol
Exact Mass434.05
IUPAC Namemethyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H16ClFN2O4S/c1-27-14-6-3-12(4-7-14)11-24-19(26)17(10-18(25)28-2)29-20(24)23-13-5-8-16(22)15(21)9-13/h3-10H,11H2,1-2H3/b17-10-,23-20-
InChIKeyQKXOPCJFTDMMAN-PLISCHTNSA-N
XLogP4.31
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.31
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 (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate
CID 7318422
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
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126254602
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 5124472
2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide
CID 4038079
5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 1208876
methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126245887
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126229541

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 6536353) is methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is QKXOPCJFTDMMAN-PLISCHTNSA-N. The full InChI is InChI=1S/C20H16ClFN2O4S/c1-27-14-6-3-12(4-7-14)11-24-19(26)17(10-18(25)28-2)29-20(24)23-13-5-8-16(22)15(21)9-13/h3-10H,11H2,1-2H3/b17-10-,23-20-.
What are the key properties of methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 434.88 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 6536353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).