2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide

C21H14ClNO2S — CID 2765921

IUPAC2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide
SMILESCc1ccc2sc3ccc(NC(=O)c4ccccc4Cl)cc3c(=O)c2c1
InChIInChI=1S/C21H14ClNO2S/c1-12-6-8-18-15(10-12)20(24)16-11-13(7-9-19(16)26-18)23-21(25)14-4-2-3-5-17(14)22/h2-11H,1H3,(H,23,25)
InChIKeyGSMNZUUOWHOTGB-UHFFFAOYSA-N
MW379.87 g/mol
LogP5.63
Rot. Bonds2

About 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide

2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide (PubChem CID 2765921) has the molecular formula C21H14ClNO2S and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide
PubChem CID2765921
Molecular FormulaC21H14ClNO2S
Molecular Weight379.87 g/mol
Exact Mass379.04
IUPAC Name2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide
SMILESCc1ccc2sc3ccc(NC(=O)c4ccccc4Cl)cc3c(=O)c2c1
InChIInChI=1S/C21H14ClNO2S/c1-12-6-8-18-15(10-12)20(24)16-11-13(7-9-19(16)26-18)23-21(25)14-4-2-3-5-17(14)22/h2-11H,1H3,(H,23,25)
InChIKeyGSMNZUUOWHOTGB-UHFFFAOYSA-N
XLogP5.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.63
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 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide?
The IUPAC name of 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide (CID 2765921) is 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide is Cc1ccc2sc3ccc(NC(=O)c4ccccc4Cl)cc3c(=O)c2c1.
What is the InChIKey of 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide?
The InChIKey is GSMNZUUOWHOTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO2S/c1-12-6-8-18-15(10-12)20(24)16-11-13(7-9-19(16)26-18)23-21(25)14-4-2-3-5-17(14)22/h2-11H,1H3,(H,23,25).
What are the key properties of 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide?
2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide has a molecular weight of 379.87 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(7-methyl-9-oxothioxanthen-2-yl)benzamide is sourced from PubChem (CID 2765921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).