1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H20N2O4S — CID 9408417

IUPAC1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O4S/c1-13(2)11-17(24-20(25)14-7-3-4-8-15(14)21(24)26)22(27)28-12-19-23-16-9-5-6-10-18(16)29-19/h3-10,13,17H,11-12H2,1-2H3/t17-/m1/s1
InChIKeyDPDFRRPCJBDXTB-QGZVFWFLSA-N
MW408.48 g/mol
LogP4.05
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 9408417) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID9408417
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O4S/c1-13(2)11-17(24-20(25)14-7-3-4-8-15(14)21(24)26)22(27)28-12-19-23-16-9-5-6-10-18(16)29-19/h3-10,13,17H,11-12H2,1-2H3/t17-/m1/s1
InChIKeyDPDFRRPCJBDXTB-QGZVFWFLSA-N
XLogP4.05
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-ylmethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942454
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-4-methylpentanamide
CID 16559919
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 51207918
(5-phenyl-1,3-oxazol-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789897
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951866
methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
CID 8000624
(2-cyanophenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 8008589
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 55536450
1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate
CID 60546140

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 9408417) is 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)C[C@H](C(=O)OCc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is DPDFRRPCJBDXTB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-13(2)11-17(24-20(25)14-7-3-4-8-15(14)21(24)26)22(27)28-12-19-23-16-9-5-6-10-18(16)29-19/h3-10,13,17H,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 408.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 9408417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).