(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide

C22H22N2O2S2 — CID 26130380

IUPAC(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NCCSc3ccccc3)c2)cs1
InChIInChI=1S/C22H22N2O2S2/c1-17-24-19(16-28-17)15-26-20-7-5-6-18(14-20)10-11-22(25)23-12-13-27-21-8-3-2-4-9-21/h2-11,14,16H,12-13,15H2,1H3,(H,23,25)/b11-10+
InChIKeyNGOCMUAYSCWYTE-ZHACJKMWSA-N
MW410.56 g/mol
LogP4.95
Rot. Bonds9

About (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide

(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide (PubChem CID 26130380) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
PubChem CID26130380
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC Name(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NCCSc3ccccc3)c2)cs1
InChIInChI=1S/C22H22N2O2S2/c1-17-24-19(16-28-17)15-26-20-7-5-6-18(14-20)10-11-22(25)23-12-13-27-21-8-3-2-4-9-21/h2-11,14,16H,12-13,15H2,1H3,(H,23,25)/b11-10+
InChIKeyNGOCMUAYSCWYTE-ZHACJKMWSA-N
XLogP4.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 16590226
(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26022578
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46493607
(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 86950525
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24596647
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide
CID 46491012
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 30304502
dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 24592836

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide (CID 26130380) is (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)NCCSc3ccccc3)c2)cs1.
What is the InChIKey of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide?
The InChIKey is NGOCMUAYSCWYTE-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c1-17-24-19(16-28-17)15-26-20-7-5-6-18(14-20)10-11-22(25)23-12-13-27-21-8-3-2-4-9-21/h2-11,14,16H,12-13,15H2,1H3,(H,23,25)/b11-10+.
What are the key properties of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide?
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide has a molecular weight of 410.56 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide is sourced from PubChem (CID 26130380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).