methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C15H15NO4S2 — CID 2911277

IUPACmethyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)SC1=S
InChIInChI=1S/C15H15NO4S2/c1-19-8-7-16-13(17)12(22-15(16)21)9-10-3-5-11(6-4-10)14(18)20-2/h3-6,9H,7-8H2,1-2H3
InChIKeyCOPCQAPQZODWLN-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.32
Rot. Bonds5

About methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2911277) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID2911277
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Namemethyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)SC1=S
InChIInChI=1S/C15H15NO4S2/c1-19-8-7-16-13(17)12(22-15(16)21)9-10-3-5-11(6-4-10)14(18)20-2/h3-6,9H,7-8H2,1-2H3
InChIKeyCOPCQAPQZODWLN-UHFFFAOYSA-N
XLogP2.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

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Related Compounds

(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6375692
methyl 4-[[3-(4-methoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758589
2-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7172452
10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429246
(5E)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2184369
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2133150
(5Z)-3-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2179891
methyl 4-[(Z)-[4-oxo-3-(6-oxo-6-pyrrolidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203890
methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2912133
methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203839
methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759551
methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203899

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2911277) is methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)SC1=S.
What is the InChIKey of methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is COPCQAPQZODWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S2/c1-19-8-7-16-13(17)12(22-15(16)21)9-10-3-5-11(6-4-10)14(18)20-2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 337.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2911277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).