ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate

C19H19BrN2O2S2 — CID 5146955

IUPACethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrN2O2S2/c1-2-24-18(23)14-5-9-16(10-6-14)21-19(25)22-11-12-26-17(22)13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,25)
InChIKeyVYHMVUYNWQDJFP-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.07
Rot. Bonds4

About ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate

ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate (PubChem CID 5146955) has the molecular formula C19H19BrN2O2S2 and a molecular weight of 451.41 g/mol. Its IUPAC name is ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
PubChem CID5146955
Molecular FormulaC19H19BrN2O2S2
Molecular Weight451.41 g/mol
Exact Mass450.01
IUPAC Nameethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrN2O2S2/c1-2-24-18(23)14-5-9-16(10-6-14)21-19(25)22-11-12-26-17(22)13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,25)
InChIKeyVYHMVUYNWQDJFP-UHFFFAOYSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate (CID 5146955) is ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
The InChIKey is VYHMVUYNWQDJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S2/c1-2-24-18(23)14-5-9-16(10-6-14)21-19(25)22-11-12-26-17(22)13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate?
ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate has a molecular weight of 451.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-bromophenyl)-1,3-thiazolidine-3-carbothioyl]amino]benzoate is sourced from PubChem (CID 5146955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).