[2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

C23H14N2O2S2 — CID 168655174

IUPAC[2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(-c2nc3ccccc3s2)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H14N2O2S2/c1-2-21(26)27-18-13-14(22-24-16-7-3-5-9-19(16)28-22)11-12-15(18)23-25-17-8-4-6-10-20(17)29-23/h2-13H,1H2
InChIKeyOLFFRVQLZGCNFK-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.33
Rot. Bonds4

About [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate

[2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate (PubChem CID 168655174) has the molecular formula C23H14N2O2S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate
PubChem CID168655174
Molecular FormulaC23H14N2O2S2
Molecular Weight414.51 g/mol
Exact Mass414.05
IUPAC Name[2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(-c2nc3ccccc3s2)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H14N2O2S2/c1-2-21(26)27-18-13-14(22-24-16-7-3-5-9-19(16)28-22)11-12-15(18)23-25-17-8-4-6-10-20(17)29-23/h2-13H,1H2
InChIKeyOLFFRVQLZGCNFK-UHFFFAOYSA-N
XLogP6.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.33
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-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7718933
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate (CID 168655174) is [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1cc(-c2nc3ccccc3s2)ccc1-c1nc2ccccc2s1.
What is the InChIKey of [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
The InChIKey is OLFFRVQLZGCNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2S2/c1-2-21(26)27-18-13-14(22-24-16-7-3-5-9-19(16)28-22)11-12-15(18)23-25-17-8-4-6-10-20(17)29-23/h2-13H,1H2.
What are the key properties of [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate?
[2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate has a molecular weight of 414.51 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 168655174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).