N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide

C22H14N4O3S — CID 112806736

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCN1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cn3)cc2C1=O
InChIInChI=1S/C22H14N4O3S/c1-26-21(28)14-8-6-12(10-15(14)22(26)29)19(27)25-18-9-7-13(11-23-18)20-24-16-4-2-3-5-17(16)30-20/h2-11H,1H3,(H,23,25,27)
InChIKeySKIHIMPUNOELEP-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.84
Rot. Bonds3

About N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 112806736) has the molecular formula C22H14N4O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID112806736
Molecular FormulaC22H14N4O3S
Molecular Weight414.45 g/mol
Exact Mass414.08
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCN1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cn3)cc2C1=O
InChIInChI=1S/C22H14N4O3S/c1-26-21(28)14-8-6-12(10-15(14)22(26)29)19(27)25-18-9-7-13(11-23-18)20-24-16-4-2-3-5-17(16)30-20/h2-11H,1H3,(H,23,25,27)
InChIKeySKIHIMPUNOELEP-UHFFFAOYSA-N
XLogP3.84
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-fluorobenzamide
CID 112772428
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
CID 112771297
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide
CID 112772707
5-(2-aminopropan-2-yl)-N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1H-pyrazole-3-carboxamide
CID 166362097
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 112799463
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide
CID 112772424
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-phenoxyacetamide
CID 112772419
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 112809110
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2977032
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide
CID 112803632
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 112802580
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 112806734

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide (CID 112806736) is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide is CN1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cn3)cc2C1=O.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is SKIHIMPUNOELEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O3S/c1-26-21(28)14-8-6-12(10-15(14)22(26)29)19(27)25-18-9-7-13(11-23-18)20-24-16-4-2-3-5-17(16)30-20/h2-11H,1H3,(H,23,25,27).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide?
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 414.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 112806736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).