4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid

C18H13Cl2NO3S — CID 25146086

IUPAC4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid
SMILESO=C(O)C1CC2(c3ccccc3)C(Cl)C(=O)N2c2ccc(Cl)cc2S1
InChIInChI=1S/C18H13Cl2NO3S/c19-11-6-7-12-13(8-11)25-14(17(23)24)9-18(10-4-2-1-3-5-10)15(20)16(22)21(12)18/h1-8,14-15H,9H2,(H,23,24)
InChIKeyMSTMKLGFEWPUQV-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.14
Rot. Bonds2

About 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid

4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid (PubChem CID 25146086) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid.

Molecular Properties

Compound Name4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid
PubChem CID25146086
Molecular FormulaC18H13Cl2NO3S
Molecular Weight394.28 g/mol
Exact Mass393.00
IUPAC Name4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid
SMILESO=C(O)C1CC2(c3ccccc3)C(Cl)C(=O)N2c2ccc(Cl)cc2S1
InChIInChI=1S/C18H13Cl2NO3S/c19-11-6-7-12-13(8-11)25-14(17(23)24)9-18(10-4-2-1-3-5-10)15(20)16(22)21(12)18/h1-8,14-15H,9H2,(H,23,24)
InChIKeyMSTMKLGFEWPUQV-UHFFFAOYSA-N
XLogP4.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid?
The IUPAC name of 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid (CID 25146086) is 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid.
What is the SMILES notation for 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid?
The canonical SMILES for 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid is O=C(O)C1CC2(c3ccccc3)C(Cl)C(=O)N2c2ccc(Cl)cc2S1.
What is the InChIKey of 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid?
The InChIKey is MSTMKLGFEWPUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c19-11-6-7-12-13(8-11)25-14(17(23)24)9-18(10-4-2-1-3-5-10)15(20)16(22)21(12)18/h1-8,14-15H,9H2,(H,23,24).
What are the key properties of 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid?
4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid has a molecular weight of 394.28 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid is sourced from PubChem (CID 25146086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).