ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate

C13H16N2O2S2 — CID 4669279

IUPACethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N2CCSC2)c1
InChIInChI=1S/C13H16N2O2S2/c1-2-17-12(16)10-4-3-5-11(8-10)14-13(18)15-6-7-19-9-15/h3-5,8H,2,6-7,9H2,1H3,(H,14,18)
InChIKeyFUWVRUPNLAAEKU-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.57
Rot. Bonds3

About ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate

ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate (PubChem CID 4669279) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate
PubChem CID4669279
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Nameethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N2CCSC2)c1
InChIInChI=1S/C13H16N2O2S2/c1-2-17-12(16)10-4-3-5-11(8-10)14-13(18)15-6-7-19-9-15/h3-5,8H,2,6-7,9H2,1H3,(H,14,18)
InChIKeyFUWVRUPNLAAEKU-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-acetamidobenzoate
CID 700589
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623987
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 61260799
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate
CID 20907144

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate?
The IUPAC name of ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate (CID 4669279) is ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate.
What is the SMILES notation for ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate?
The canonical SMILES for ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate is CCOC(=O)c1cccc(NC(=S)N2CCSC2)c1.
What is the InChIKey of ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate?
The InChIKey is FUWVRUPNLAAEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-2-17-12(16)10-4-3-5-11(8-10)14-13(18)15-6-7-19-9-15/h3-5,8H,2,6-7,9H2,1H3,(H,14,18).
What are the key properties of ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate?
ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate has a molecular weight of 296.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate is sourced from PubChem (CID 4669279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).