1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C20H16N2O4S — CID 30392200

IUPAC1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OCc1nc3ccccc3s1)C2=O
InChIInChI=1S/C20H16N2O4S/c1-12-6-7-13-14(10-12)20(25)22(19(13)24)9-8-18(23)26-11-17-21-15-4-2-3-5-16(15)27-17/h2-7,10H,8-9,11H2,1H3
InChIKeyCPMNUBLXLVHSML-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.33
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 30392200) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID30392200
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OCc1nc3ccccc3s1)C2=O
InChIInChI=1S/C20H16N2O4S/c1-12-6-7-13-14(10-12)20(25)22(19(13)24)9-8-18(23)26-11-17-21-15-4-2-3-5-16(15)27-17/h2-7,10H,8-9,11H2,1H3
InChIKeyCPMNUBLXLVHSML-UHFFFAOYSA-N
XLogP3.33
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 41440469
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 34191636
[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816496
1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 40765621
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976980
1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7709452
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 30392200) is 1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(CCC(=O)OCc1nc3ccccc3s1)C2=O.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is CPMNUBLXLVHSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-12-6-7-13-14(10-12)20(25)22(19(13)24)9-8-18(23)26-11-17-21-15-4-2-3-5-16(15)27-17/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 380.43 g/mol, XLogP of 3.33, 5 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 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 30392200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).