N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide

C22H12ClF2N3O2S — CID 166821545

IUPACN-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESO=C1NC(c2cc(F)c(F)cc2Cl)c2c(NC(=O)c3nsc4ccccc34)cccc21
InChIInChI=1S/C22H12ClF2N3O2S/c23-13-9-15(25)14(24)8-12(13)19-18-11(21(29)27-19)5-3-6-16(18)26-22(30)20-10-4-1-2-7-17(10)31-28-20/h1-9,19H,(H,26,30)(H,27,29)
InChIKeyKDLPQOJQLFNNGH-UHFFFAOYSA-N
MW455.87 g/mol
LogP5.31
Rot. Bonds3

About N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide

N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 166821545) has the molecular formula C22H12ClF2N3O2S and a molecular weight of 455.87 g/mol. Its IUPAC name is N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID166821545
Molecular FormulaC22H12ClF2N3O2S
Molecular Weight455.87 g/mol
Exact Mass455.03
IUPAC NameN-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESO=C1NC(c2cc(F)c(F)cc2Cl)c2c(NC(=O)c3nsc4ccccc34)cccc21
InChIInChI=1S/C22H12ClF2N3O2S/c23-13-9-15(25)14(24)8-12(13)19-18-11(21(29)27-19)5-3-6-16(18)26-22(30)20-10-4-1-2-7-17(10)31-28-20/h1-9,19H,(H,26,30)(H,27,29)
InChIKeyKDLPQOJQLFNNGH-UHFFFAOYSA-N
XLogP5.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(7R)-7-(2-chloro-5-fluorophenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide
CID 170750874
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822286
5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide
CID 176619299
N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide
CID 170750876
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 176619767
7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821547
N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482895
N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide
CID 166482140
(6R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166822855
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176618853
3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide
CID 166821596
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4,5-difluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176620208

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide (CID 166821545) is N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide is O=C1NC(c2cc(F)c(F)cc2Cl)c2c(NC(=O)c3nsc4ccccc34)cccc21.
What is the InChIKey of N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is KDLPQOJQLFNNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF2N3O2S/c23-13-9-15(25)14(24)8-12(13)19-18-11(21(29)27-19)5-3-6-16(18)26-22(30)20-10-4-1-2-7-17(10)31-28-20/h1-9,19H,(H,26,30)(H,27,29).
What are the key properties of N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 455.87 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166821545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).