3-chloro-N-(9-oxothioxanthen-2-yl)benzamide

C20H12ClNO2S — CID 3813957

IUPAC3-chloro-N-(9-oxothioxanthen-2-yl)benzamide
SMILESO=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1cccc(Cl)c1
InChIInChI=1S/C20H12ClNO2S/c21-13-5-3-4-12(10-13)20(24)22-14-8-9-18-16(11-14)19(23)15-6-1-2-7-17(15)25-18/h1-11H,(H,22,24)
InChIKeyHTTHSLYLWQHPLJ-UHFFFAOYSA-N
MW365.84 g/mol
LogP5.32
Rot. Bonds2

About 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide

3-chloro-N-(9-oxothioxanthen-2-yl)benzamide (PubChem CID 3813957) has the molecular formula C20H12ClNO2S and a molecular weight of 365.84 g/mol. Its IUPAC name is 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(9-oxothioxanthen-2-yl)benzamide
PubChem CID3813957
Molecular FormulaC20H12ClNO2S
Molecular Weight365.84 g/mol
Exact Mass365.03
IUPAC Name3-chloro-N-(9-oxothioxanthen-2-yl)benzamide
SMILESO=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1cccc(Cl)c1
InChIInChI=1S/C20H12ClNO2S/c21-13-5-3-4-12(10-13)20(24)22-14-8-9-18-16(11-14)19(23)15-6-1-2-7-17(15)25-18/h1-11H,(H,22,24)
InChIKeyHTTHSLYLWQHPLJ-UHFFFAOYSA-N
XLogP5.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.84
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide?
The IUPAC name of 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide (CID 3813957) is 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide?
The canonical SMILES for 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide is O=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide?
The InChIKey is HTTHSLYLWQHPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO2S/c21-13-5-3-4-12(10-13)20(24)22-14-8-9-18-16(11-14)19(23)15-6-1-2-7-17(15)25-18/h1-11H,(H,22,24).
What are the key properties of 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide?
3-chloro-N-(9-oxothioxanthen-2-yl)benzamide has a molecular weight of 365.84 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(9-oxothioxanthen-2-yl)benzamide is sourced from PubChem (CID 3813957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).