benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate

C23H22N2O4S — CID 26053102

IUPACbenzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate
SMILESCc1nc(COc2ccc(/C=C/C(=O)NCC(=O)OCc3ccccc3)cc2)cs1
InChIInChI=1S/C23H22N2O4S/c1-17-25-20(16-30-17)15-28-21-10-7-18(8-11-21)9-12-22(26)24-13-23(27)29-14-19-5-3-2-4-6-19/h2-12,16H,13-15H2,1H3,(H,24,26)/b12-9+
InChIKeyNRSMCCPVNQKWAA-FMIVXFBMSA-N
MW422.51 g/mol
LogP3.90
Rot. Bonds9

About benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate

benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate (PubChem CID 26053102) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate
PubChem CID26053102
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Namebenzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate
SMILESCc1nc(COc2ccc(/C=C/C(=O)NCC(=O)OCc3ccccc3)cc2)cs1
InChIInChI=1S/C23H22N2O4S/c1-17-25-20(16-30-17)15-28-21-10-7-18(8-11-21)9-12-22(26)24-13-23(27)29-14-19-5-3-2-4-6-19/h2-12,16H,13-15H2,1H3,(H,24,26)/b12-9+
InChIKeyNRSMCCPVNQKWAA-FMIVXFBMSA-N
XLogP3.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55494367
(E)-N-(2-acetylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43038752
(E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26014093
N-(2-cyanopropyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72690308
3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(3-pyrazol-1-ylpropyl)prop-2-enamide
CID 55600166
methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate
CID 75866495
(E)-N-(2-adamantyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 18270918
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
N-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9043200

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate (CID 26053102) is benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate is Cc1nc(COc2ccc(/C=C/C(=O)NCC(=O)OCc3ccccc3)cc2)cs1.
What is the InChIKey of benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate?
The InChIKey is NRSMCCPVNQKWAA-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-17-25-20(16-30-17)15-28-21-10-7-18(8-11-21)9-12-22(26)24-13-23(27)29-14-19-5-3-2-4-6-19/h2-12,16H,13-15H2,1H3,(H,24,26)/b12-9+.
What are the key properties of benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate?
benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate has a molecular weight of 422.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 26053102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).