3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide

C19H18N2OS — CID 76858744

IUPAC3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
SMILESCC(CNC(=O)C=Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H18N2OS/c1-14(15-7-3-2-4-8-15)13-20-18(22)11-12-19-21-16-9-5-6-10-17(16)23-19/h2-12,14H,13H2,1H3,(H,20,22)
InChIKeyDNYOVEDZHPORLM-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.23
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide (PubChem CID 76858744) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
PubChem CID76858744
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
SMILESCC(CNC(=O)C=Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H18N2OS/c1-14(15-7-3-2-4-8-15)13-20-18(22)11-12-19-21-16-9-5-6-10-17(16)23-19/h2-12,14H,13H2,1H3,(H,20,22)
InChIKeyDNYOVEDZHPORLM-UHFFFAOYSA-N
XLogP4.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide
CID 131913701
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772190
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 76857028
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
(E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide
CID 86858241
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide (CID 76858744) is 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide is CC(CNC(=O)C=Cc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide?
The InChIKey is DNYOVEDZHPORLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-14(15-7-3-2-4-8-15)13-20-18(22)11-12-19-21-16-9-5-6-10-17(16)23-19/h2-12,14H,13H2,1H3,(H,20,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide has a molecular weight of 322.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 76858744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).