3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide

C19H18N2O2S — CID 76859799

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
SMILESCc1ccc(OCCNC(=O)C=Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H18N2O2S/c1-14-6-8-15(9-7-14)23-13-12-20-18(22)10-11-19-21-16-4-2-3-5-17(16)24-19/h2-11H,12-13H2,1H3,(H,20,22)
InChIKeyWAMPDMLPDQSEMF-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.81
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide (PubChem CID 76859799) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
PubChem CID76859799
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
SMILESCc1ccc(OCCNC(=O)C=Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H18N2O2S/c1-14-6-8-15(9-7-14)23-13-12-20-18(22)10-11-19-21-16-4-2-3-5-17(16)24-19/h2-11H,12-13H2,1H3,(H,20,22)
InChIKeyWAMPDMLPDQSEMF-UHFFFAOYSA-N
XLogP3.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
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

3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848229
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
CID 55807586
N-[4-(4-methylphenoxy)butyl]-3-quinoxalin-2-ylprop-2-enamide
CID 76884363
3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 71897978
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide
CID 137242264
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19175905

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide (CID 76859799) is 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide is Cc1ccc(OCCNC(=O)C=Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide?
The InChIKey is WAMPDMLPDQSEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-14-6-8-15(9-7-14)23-13-12-20-18(22)10-11-19-21-16-4-2-3-5-17(16)24-19/h2-11H,12-13H2,1H3,(H,20,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide has a molecular weight of 338.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide is sourced from PubChem (CID 76859799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).