ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate

C16H14ClNO2S — CID 170842399

IUPACethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)c1ccccc1Cl
InChIInChI=1S/C16H14ClNO2S/c1-2-20-16(19)12-8-4-6-10-14(12)18-15(21)11-7-3-5-9-13(11)17/h3-10H,2H2,1H3,(H,18,21)
InChIKeyOXESBDWGXBNZEF-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.30
Rot. Bonds4

About ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate

ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate (PubChem CID 170842399) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
PubChem CID170842399
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Nameethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)c1ccccc1Cl
InChIInChI=1S/C16H14ClNO2S/c1-2-20-16(19)12-8-4-6-10-14(12)18-15(21)11-7-3-5-9-13(11)17/h3-10H,2H2,1H3,(H,18,21)
InChIKeyOXESBDWGXBNZEF-UHFFFAOYSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(piperidine-1-carbothioylamino)benzoate
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ethyl 2-[(4-chlorophenyl)carbamoylamino]benzoate
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ethyl 2-[[2-[acetyl-[(2-chlorophenyl)methyl]amino]acetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate?
The IUPAC name of ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate (CID 170842399) is ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=S)c1ccccc1Cl.
What is the InChIKey of ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate?
The InChIKey is OXESBDWGXBNZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-2-20-16(19)12-8-4-6-10-14(12)18-15(21)11-7-3-5-9-13(11)17/h3-10H,2H2,1H3,(H,18,21).
What are the key properties of ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate?
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate has a molecular weight of 319.81 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate is sourced from PubChem (CID 170842399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).