[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C23H13ClN2O6S — CID 4854513

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C23H13ClN2O6S/c24-15-7-5-14(11-25)18(10-15)26-21(27)12-32-23(29)13-6-8-17-20(9-13)33(30,31)19-4-2-1-3-16(19)22(17)28/h1-10H,12H2,(H,26,27)
InChIKeyQPXGULJLQJMEKN-UHFFFAOYSA-N
MW480.89 g/mol
LogP3.38
Rot. Bonds4

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 4854513) has the molecular formula C23H13ClN2O6S and a molecular weight of 480.89 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID4854513
Molecular FormulaC23H13ClN2O6S
Molecular Weight480.89 g/mol
Exact Mass480.02
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C23H13ClN2O6S/c24-15-7-5-14(11-25)18(10-15)26-21(27)12-32-23(29)13-6-8-17-20(9-13)33(30,31)19-4-2-1-3-16(19)22(17)28/h1-10H,12H2,(H,26,27)
InChIKeyQPXGULJLQJMEKN-UHFFFAOYSA-N
XLogP3.38
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.89
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4993144
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
[2-(3-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855820
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504530
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010525

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 4854513) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is QPXGULJLQJMEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN2O6S/c24-15-7-5-14(11-25)18(10-15)26-21(27)12-32-23(29)13-6-8-17-20(9-13)33(30,31)19-4-2-1-3-16(19)22(17)28/h1-10H,12H2,(H,26,27).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 480.89 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 4854513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).