ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C18H15N2O3S2+ — CID 5218665

IUPACethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc[nH+]c3)SC2=S)cc1
InChIInChI=1S/C18H14N2O3S2/c1-2-23-17(22)13-5-7-14(8-6-13)20-16(21)15(25-18(20)24)10-12-4-3-9-19-11-12/h3-11H,2H2,1H3/p+1
InChIKeySLEMQNUPECRUFZ-UHFFFAOYSA-O
MW371.46 g/mol
LogP3.08
Rot. Bonds4

About ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 5218665) has the molecular formula C18H15N2O3S2+ and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID5218665
Molecular FormulaC18H15N2O3S2+
Molecular Weight371.46 g/mol
Exact Mass371.05
IUPAC Nameethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc[nH+]c3)SC2=S)cc1
InChIInChI=1S/C18H14N2O3S2/c1-2-23-17(22)13-5-7-14(8-6-13)20-16(21)15(25-18(20)24)10-12-4-3-9-19-11-12/h3-11H,2H2,1H3/p+1
InChIKeySLEMQNUPECRUFZ-UHFFFAOYSA-O
XLogP3.08
TPSA60.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174518
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713903
ethyl 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713911
ethyl 4-[5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2929453
ethyl 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713898
ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174534
ethyl 4-[5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1383963
methyl 4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7300012
ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174558
butyl 4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713866
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995
butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 5218665) is ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc[nH+]c3)SC2=S)cc1.
What is the InChIKey of ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is SLEMQNUPECRUFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14N2O3S2/c1-2-23-17(22)13-5-7-14(8-6-13)20-16(21)15(25-18(20)24)10-12-4-3-9-19-11-12/h3-11H,2H2,1H3/p+1.
What are the key properties of ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 371.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 5218665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).