methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C17H19NO5S2 — CID 19182670

IUPACmethyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=S
InChIInChI=1S/C17H19NO5S2/c1-21-12-7-6-11(13(10-12)22-2)9-14-16(20)18(17(24)25-14)8-4-5-15(19)23-3/h6-7,9-10H,4-5,8H2,1-3H3/b14-9-
InChIKeyCFECEOBTHZJKOQ-ZROIWOOFSA-N
MW381.48 g/mol
LogP2.86
Rot. Bonds7

About methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19182670) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID19182670
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Namemethyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=S
InChIInChI=1S/C17H19NO5S2/c1-21-12-7-6-11(13(10-12)22-2)9-14-16(20)18(17(24)25-14)8-4-5-15(19)23-3/h6-7,9-10H,4-5,8H2,1-3H3/b14-9-
InChIKeyCFECEOBTHZJKOQ-ZROIWOOFSA-N
XLogP2.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182671
ethyl 3-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182672
methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195991
propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199469
methyl 4-[(5Z)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182660
4-[5-[(2-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652966
cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1405131
3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 3896867
methyl 3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19172927
methyl 4-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 4757707
methyl 4-[[3-(4-methoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758589
methyl 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2909781

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19182670) is methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is COC(=O)CCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=S.
What is the InChIKey of methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is CFECEOBTHZJKOQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H19NO5S2/c1-21-12-7-6-11(13(10-12)22-2)9-14-16(20)18(17(24)25-14)8-4-5-15(19)23-3/h6-7,9-10H,4-5,8H2,1-3H3/b14-9-.
What are the key properties of methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 381.48 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19182670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).