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

C18H19NO5S2 — CID 4758590

IUPACmethyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCOC(=O)CCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)SC1=S
InChIInChI=1S/C18H19NO5S2/c1-3-24-15(20)5-4-10-19-16(21)14(26-18(19)25)11-12-6-8-13(9-7-12)17(22)23-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyRONAOTVQKXSPGI-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.02
Rot. Bonds7

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

methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4758590) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID4758590
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Namemethyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCOC(=O)CCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)SC1=S
InChIInChI=1S/C18H19NO5S2/c1-3-24-15(20)5-4-10-19-16(21)14(26-18(19)25)11-12-6-8-13(9-7-12)17(22)23-2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyRONAOTVQKXSPGI-UHFFFAOYSA-N
XLogP3.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4758590) is methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is CCOC(=O)CCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)SC1=S.
What is the InChIKey of methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is RONAOTVQKXSPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-3-24-15(20)5-4-10-19-16(21)14(26-18(19)25)11-12-6-8-13(9-7-12)17(22)23-2/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 393.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-ethoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4758590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).