1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

C25H17N3O5S — CID 2486883

IUPAC1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCc4nc5ccccc5s4)cc3C2=O)cc1
InChIInChI=1S/C25H17N3O5S/c1-14(29)26-16-7-9-17(10-8-16)28-23(30)18-11-6-15(12-19(18)24(28)31)25(32)33-13-22-27-20-4-2-3-5-21(20)34-22/h2-12H,13H2,1H3,(H,26,29)
InChIKeyPSGKPPCVQNEXMQ-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.41
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2486883) has the molecular formula C25H17N3O5S and a molecular weight of 471.49 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2486883
Molecular FormulaC25H17N3O5S
Molecular Weight471.49 g/mol
Exact Mass471.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCc4nc5ccccc5s4)cc3C2=O)cc1
InChIInChI=1S/C25H17N3O5S/c1-14(29)26-16-7-9-17(10-8-16)28-23(30)18-11-6-15(12-19(18)24(28)31)25(32)33-13-22-27-20-4-2-3-5-21(20)34-22/h2-12H,13H2,1H3,(H,26,29)
InChIKeyPSGKPPCVQNEXMQ-UHFFFAOYSA-N
XLogP4.41
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2589988
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
CID 2121682
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55304941
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2549256
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1248679
1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29404753
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55304990
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2486883) is 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCc4nc5ccccc5s4)cc3C2=O)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PSGKPPCVQNEXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O5S/c1-14(29)26-16-7-9-17(10-8-16)28-23(30)18-11-6-15(12-19(18)24(28)31)25(32)33-13-22-27-20-4-2-3-5-21(20)34-22/h2-12H,13H2,1H3,(H,26,29).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2486883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).