(E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C26H21N3O2S2 — CID 23096846

IUPAC(E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(SC(C(=O)Nc2nccs2)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O2S2/c30-23(16-11-19-7-3-1-4-8-19)28-21-12-14-22(15-13-21)33-24(20-9-5-2-6-10-20)25(31)29-26-27-17-18-32-26/h1-18,24H,(H,28,30)(H,27,29,31)/b16-11+
InChIKeyKBAQSIFJAQSNEN-LFIBNONCSA-N
MW471.61 g/mol
LogP6.27
Rot. Bonds8

About (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 23096846) has the molecular formula C26H21N3O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID23096846
Molecular FormulaC26H21N3O2S2
Molecular Weight471.61 g/mol
Exact Mass471.11
IUPAC Name(E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(SC(C(=O)Nc2nccs2)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O2S2/c30-23(16-11-19-7-3-1-4-8-19)28-21-12-14-22(15-13-21)33-24(20-9-5-2-6-10-20)25(31)29-26-27-17-18-32-26/h1-18,24H,(H,28,30)(H,27,29,31)/b16-11+
InChIKeyKBAQSIFJAQSNEN-LFIBNONCSA-N
XLogP6.27
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 21168530
N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]pentanamide
CID 22778346
4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 6091158
(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 21168696
8-[[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785173
ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 21168759
2-(3-aminophenyl)sulfanyl-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 18894711
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 132899242
N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713769
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22778143
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
(Z)-3-phenyl-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 92527231

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 23096846) is (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc(SC(C(=O)Nc2nccs2)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is KBAQSIFJAQSNEN-LFIBNONCSA-N. The full InChI is InChI=1S/C26H21N3O2S2/c30-23(16-11-19-7-3-1-4-8-19)28-21-12-14-22(15-13-21)33-24(20-9-5-2-6-10-20)25(31)29-26-27-17-18-32-26/h1-18,24H,(H,28,30)(H,27,29,31)/b16-11+.
What are the key properties of (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 471.61 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 23096846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).