N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide

C23H17ClFN3O2S — CID 176619327

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCSc4ccccc43)cccc21
InChIInChI=1S/C23H17ClFN3O2S/c24-16-9-8-13(25)12-15(16)21-20-14(22(29)27-21)4-3-5-17(20)26-23(30)28-10-11-31-19-7-2-1-6-18(19)28/h1-9,12,21H,10-11H2,(H,26,30)(H,27,29)
InChIKeyYJCHNTMVKPDMKT-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.46
Rot. Bonds2

About N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide (PubChem CID 176619327) has the molecular formula C23H17ClFN3O2S and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide
PubChem CID176619327
Molecular FormulaC23H17ClFN3O2S
Molecular Weight453.93 g/mol
Exact Mass453.07
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCSc4ccccc43)cccc21
InChIInChI=1S/C23H17ClFN3O2S/c24-16-9-8-13(25)12-15(16)21-20-14(22(29)27-21)4-3-5-17(20)26-23(30)28-10-11-31-19-7-2-1-6-18(19)28/h1-9,12,21H,10-11H2,(H,26,30)(H,27,29)
InChIKeyYJCHNTMVKPDMKT-UHFFFAOYSA-N
XLogP5.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide (CID 176619327) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCSc4ccccc43)cccc21.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
The InChIKey is YJCHNTMVKPDMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O2S/c24-16-9-8-13(25)12-15(16)21-20-14(22(29)27-21)4-3-5-17(20)26-23(30)28-10-11-31-19-7-2-1-6-18(19)28/h1-9,12,21H,10-11H2,(H,26,30)(H,27,29).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide is sourced from PubChem (CID 176619327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).