3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

C25H19N3O3S — CID 1115921

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIInChI=1S/C25H19N3O3S/c1-15-6-11-20-21(14-15)32-23(27-20)16-7-9-17(10-8-16)26-22(29)12-13-28-24(30)18-4-2-3-5-19(18)25(28)31/h2-11,14H,12-13H2,1H3,(H,26,29)
InChIKeyXIOUMKTZXVWOPP-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.90
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 1115921) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
PubChem CID1115921
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIInChI=1S/C25H19N3O3S/c1-15-6-11-20-21(14-15)32-23(27-20)16-7-9-17(10-8-16)26-22(29)12-13-28-24(30)18-4-2-3-5-19(18)25(28)31/h2-11,14H,12-13H2,1H3,(H,26,29)
InChIKeyXIOUMKTZXVWOPP-UHFFFAOYSA-N
XLogP4.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-1,3-benzothiazole-6-carboxamide
CID 23646612
2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
2-[[5-(Trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10072898
6-Fluoro-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10412732
2-((4-Aminobenzoyl)amino)-5-(6-methyl-2-benzothiazolyl)benzenesulfonic acid
CID 231116
2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 980050
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 2096442
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869
2-[6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzothiazol-2-ylsulfanyl]-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 1036924
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylacetamide
CID 1372469

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (CID 1115921) is 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The InChIKey is XIOUMKTZXVWOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-15-6-11-20-21(14-15)32-23(27-20)16-7-9-17(10-8-16)26-22(29)12-13-28-24(30)18-4-2-3-5-19(18)25(28)31/h2-11,14H,12-13H2,1H3,(H,26,29).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 441.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 1115921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).