butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate

C20H19NO2S — CID 102454644

IUPACbutyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19NO2S/c1-2-3-14-23-19(22)13-10-15-8-11-16(12-9-15)20-21-17-6-4-5-7-18(17)24-20/h4-13H,2-3,14H2,1H3/b13-10+
InChIKeyCRGWCLZYSCAPMK-JLHYYAGUSA-N
MW337.44 g/mol
LogP5.32
Rot. Bonds6

About butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate

butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate (PubChem CID 102454644) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate
PubChem CID102454644
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Namebutyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19NO2S/c1-2-3-14-23-19(22)13-10-15-8-11-16(12-9-15)20-21-17-6-4-5-7-18(17)24-20/h4-13H,2-3,14H2,1H3/b13-10+
InChIKeyCRGWCLZYSCAPMK-JLHYYAGUSA-N
XLogP5.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 154199339
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
CID 23659929
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
CID 142699943
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate (CID 102454644) is butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate?
The InChIKey is CRGWCLZYSCAPMK-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-2-3-14-23-19(22)13-10-15-8-11-16(12-9-15)20-21-17-6-4-5-7-18(17)24-20/h4-13H,2-3,14H2,1H3/b13-10+.
What are the key properties of butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate?
butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate has a molecular weight of 337.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 102454644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).