[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate

C29H18ClNO7S — CID 2308596

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H18ClNO7S/c30-19-12-9-17(10-13-19)24(32)16-38-29(35)20-5-1-3-7-23(20)31-28(34)18-11-14-22-26(15-18)39(36,37)25-8-4-2-6-21(25)27(22)33/h1-15H,16H2,(H,31,34)
InChIKeyPJWOYHKJABRARX-UHFFFAOYSA-N
MW559.98 g/mol
LogP5.01
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate (PubChem CID 2308596) has the molecular formula C29H18ClNO7S and a molecular weight of 559.98 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate
PubChem CID2308596
Molecular FormulaC29H18ClNO7S
Molecular Weight559.98 g/mol
Exact Mass559.05
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H18ClNO7S/c30-19-12-9-17(10-13-19)24(32)16-38-29(35)20-5-1-3-7-23(20)31-28(34)18-11-14-22-26(15-18)39(36,37)25-8-4-2-6-21(25)27(22)33/h1-15H,16H2,(H,31,34)
InChIKeyPJWOYHKJABRARX-UHFFFAOYSA-N
XLogP5.01
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.98
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4993144
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854513
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
phenacyl 4-chloro-2-[(4-chlorobenzoyl)amino]benzoate
CID 2725420
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-(4-cyclohexylphenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3985070
N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 16571878
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
(2-benzamido-2-oxoethyl) 2-[(4-chlorobenzoyl)amino]benzoate
CID 30221163
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 16521702
N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 26181584

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate (CID 2308596) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate is O=C(COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate?
The InChIKey is PJWOYHKJABRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClNO7S/c30-19-12-9-17(10-13-19)24(32)16-38-29(35)20-5-1-3-7-23(20)31-28(34)18-11-14-22-26(15-18)39(36,37)25-8-4-2-6-21(25)27(22)33/h1-15H,16H2,(H,31,34).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate has a molecular weight of 559.98 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 2308596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).