[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C24H16N2O4S — CID 39964683

IUPAC[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H16N2O4S/c27-21(13-14-26-23(28)17-5-1-2-6-18(17)24(26)29)30-16-11-9-15(10-12-16)22-25-19-7-3-4-8-20(19)31-22/h1-12H,13-14H2
InChIKeyZLJYCZXYDLTSKL-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.55
Rot. Bonds5

About [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 39964683) has the molecular formula C24H16N2O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID39964683
Molecular FormulaC24H16N2O4S
Molecular Weight428.47 g/mol
Exact Mass428.08
IUPAC Name[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H16N2O4S/c27-21(13-14-26-23(28)17-5-1-2-6-18(17)24(26)29)30-16-11-9-15(10-12-16)22-25-19-7-3-4-8-20(19)31-22/h1-12H,13-14H2
InChIKeyZLJYCZXYDLTSKL-UHFFFAOYSA-N
XLogP4.55
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
CID 1026253
5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
CID 1026408
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46464153
[4-(1,3-benzothiazol-2-yl)phenoxy]phosphane
CID 59576597
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855
5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 110493689
3-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-one
CID 60623850

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 39964683) is [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is ZLJYCZXYDLTSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4S/c27-21(13-14-26-23(28)17-5-1-2-6-18(17)24(26)29)30-16-11-9-15(10-12-16)22-25-19-7-3-4-8-20(19)31-22/h1-12H,13-14H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 428.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 39964683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).