(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide

C15H16N2OS — CID 51296692

IUPAC(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C15H16N2OS/c1-2-3-4-9-14(18)16-11-10-15-17-12-7-5-6-8-13(12)19-15/h2-9H,10-11H2,1H3,(H,16,18)/b3-2+,9-4+
InChIKeyXRNSDDQLXUNSHM-DSXPNFDZSA-N
MW272.37 g/mol
LogP3.09
Rot. Bonds5

About (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide

(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide (PubChem CID 51296692) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide
PubChem CID51296692
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C15H16N2OS/c1-2-3-4-9-14(18)16-11-10-15-17-12-7-5-6-8-13(12)19-15/h2-9H,10-11H2,1H3,(H,16,18)/b3-2+,9-4+
InChIKeyXRNSDDQLXUNSHM-DSXPNFDZSA-N
XLogP3.09
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75620261
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899
2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110461265
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
(2E,4E)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]hexa-2,4-dienamide
CID 110461213
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide (CID 51296692) is (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)NCCc1nc2ccccc2s1.
What is the InChIKey of (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide?
The InChIKey is XRNSDDQLXUNSHM-DSXPNFDZSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-2-3-4-9-14(18)16-11-10-15-17-12-7-5-6-8-13(12)19-15/h2-9H,10-11H2,1H3,(H,16,18)/b3-2+,9-4+.
What are the key properties of (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide?
(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide has a molecular weight of 272.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide is sourced from PubChem (CID 51296692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).