1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate

C17H11NO4S — CID 4826534

IUPAC1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(C=Cc1nc2ccccc2s1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H11NO4S/c19-17(22-11-5-6-13-14(9-11)21-10-20-13)8-7-16-18-12-3-1-2-4-15(12)23-16/h1-9H,10H2
InChIKeyFSZSSFGBRFVICS-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.64
Rot. Bonds3

About 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate

1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 4826534) has the molecular formula C17H11NO4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID4826534
Molecular FormulaC17H11NO4S
Molecular Weight325.35 g/mol
Exact Mass325.04
IUPAC Name1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(C=Cc1nc2ccccc2s1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H11NO4S/c19-17(22-11-5-6-13-14(9-11)21-10-20-13)8-7-16-18-12-3-1-2-4-15(12)23-16/h1-9H,10H2
InChIKeyFSZSSFGBRFVICS-UHFFFAOYSA-N
XLogP3.64
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905025
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-N-methylprop-2-enamide
CID 9117658
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16548697
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940
(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16551435
[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907500
3-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 7044085
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 4838795
1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8899072
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole
CID 12031246

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 4826534) is 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(C=Cc1nc2ccccc2s1)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is FSZSSFGBRFVICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4S/c19-17(22-11-5-6-13-14(9-11)21-10-20-13)8-7-16-18-12-3-1-2-4-15(12)23-16/h1-9H,10H2.
What are the key properties of 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 325.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 4826534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).