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

C16H17NO4S2 — CID 1382718

IUPACmethyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)S/C(=C/c2ccc(OC)cc2)C1=S
InChIInChI=1S/C16H17NO4S2/c1-20-12-7-5-11(6-8-12)10-13-15(22)17(16(19)23-13)9-3-4-14(18)21-2/h5-8,10H,3-4,9H2,1-2H3/b13-10+
InChIKeyJSPCIBVCBHOKLI-JLHYYAGUSA-N
MW351.45 g/mol
LogP3.49
Rot. Bonds6

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

methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 1382718) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID1382718
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Namemethyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)S/C(=C/c2ccc(OC)cc2)C1=S
InChIInChI=1S/C16H17NO4S2/c1-20-12-7-5-11(6-8-12)10-13-15(22)17(16(19)23-13)9-3-4-14(18)21-2/h5-8,10H,3-4,9H2,1-2H3/b13-10+
InChIKeyJSPCIBVCBHOKLI-JLHYYAGUSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 1382702
4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 4999542
methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 139686132
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
methyl 6-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19176664
2-(dimethylamino)ethyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate;hydrochloride
CID 5337920
6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid
CID 16631110
N-benzyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630618
4-[4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348231
N-(4-methoxyphenyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203467

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 1382718) is methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is COC(=O)CCCN1C(=O)S/C(=C/c2ccc(OC)cc2)C1=S.
What is the InChIKey of methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is JSPCIBVCBHOKLI-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-20-12-7-5-11(6-8-12)10-13-15(22)17(16(19)23-13)9-3-4-14(18)21-2/h5-8,10H,3-4,9H2,1-2H3/b13-10+.
What are the key properties of methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 351.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 1382718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).