N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide

C16H11Cl2NO4S — CID 134125272

IUPACN-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1C(=O)c2ccccc2CS1(=O)=O
InChIInChI=1S/C16H11Cl2NO4S/c17-12-6-5-10(7-13(12)18)19-16(21)15-14(20)11-4-2-1-3-9(11)8-24(15,22)23/h1-7,15H,8H2,(H,19,21)
InChIKeyOZGGIRZVJWEBHU-UHFFFAOYSA-N
MW384.24 g/mol
LogP3.11
Rot. Bonds2

About N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide

N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide (PubChem CID 134125272) has the molecular formula C16H11Cl2NO4S and a molecular weight of 384.24 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide
PubChem CID134125272
Molecular FormulaC16H11Cl2NO4S
Molecular Weight384.24 g/mol
Exact Mass382.98
IUPAC NameN-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1C(=O)c2ccccc2CS1(=O)=O
InChIInChI=1S/C16H11Cl2NO4S/c17-12-6-5-10(7-13(12)18)19-16(21)15-14(20)11-4-2-1-3-9(11)8-24(15,22)23/h1-7,15H,8H2,(H,19,21)
InChIKeyOZGGIRZVJWEBHU-UHFFFAOYSA-N
XLogP3.11
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 9071678
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CID 9350005
1-N-(2-chlorophenyl)-2-N-(3,4-dichlorophenyl)cyclopropane-1,2-dicarboxamide
CID 109142847
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
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CID 11515230
N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4870540
1-cyclobutyl-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 110687616
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CID 98229321
1-N-(3,4-dichlorophenyl)-2-N-(3-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144008
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214621
N-(3,4-dichlorophenyl)-2-methyl-5-oxo-2-phenyloxolane-3-carboxamide
CID 134103282

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide (CID 134125272) is N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)C1C(=O)c2ccccc2CS1(=O)=O.
What is the InChIKey of N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide?
The InChIKey is OZGGIRZVJWEBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO4S/c17-12-6-5-10(7-13(12)18)19-16(21)15-14(20)11-4-2-1-3-9(11)8-24(15,22)23/h1-7,15H,8H2,(H,19,21).
What are the key properties of N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide?
N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide has a molecular weight of 384.24 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2,2,4-trioxo-1H-isothiochromene-3-carboxamide is sourced from PubChem (CID 134125272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).