butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate

C14H15NO3S2 — CID 122707194

IUPACbutyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)CSC2=S)cc1
InChIInChI=1S/C14H15NO3S2/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-20-14(15)19/h4-7H,2-3,8-9H2,1H3
InChIKeyXYSCNZXWHSDNJH-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.01
Rot. Bonds5

About butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate

butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate (PubChem CID 122707194) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
PubChem CID122707194
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Namebutyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)CSC2=S)cc1
InChIInChI=1S/C14H15NO3S2/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-20-14(15)19/h4-7H,2-3,8-9H2,1H3
InChIKeyXYSCNZXWHSDNJH-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 26684097
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659
ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578
butyl 4-[(3aS,5R,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11880308
butyl 4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713866
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
CID 168699215
ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
CID 622006

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate?
The IUPAC name of butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate (CID 122707194) is butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate.
What is the SMILES notation for butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate?
The canonical SMILES for butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate is CCCCOC(=O)c1ccc(N2C(=O)CSC2=S)cc1.
What is the InChIKey of butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate?
The InChIKey is XYSCNZXWHSDNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-20-14(15)19/h4-7H,2-3,8-9H2,1H3.
What are the key properties of butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate?
butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate has a molecular weight of 309.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate is sourced from PubChem (CID 122707194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).