ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate

C26H23FN2O4S — CID 19300633

IUPACethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H23FN2O4S/c1-2-33-24(30)17-34-22-10-6-9-21(16-22)28-26(32)23(15-18-11-13-20(27)14-12-18)29-25(31)19-7-4-3-5-8-19/h3-16H,2,17H2,1H3,(H,28,32)(H,29,31)/b23-15-
InChIKeyFMFXPRPKOCNRNG-HAHDFKILSA-N
MW478.55 g/mol
LogP4.89
Rot. Bonds9

About ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate

ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (PubChem CID 19300633) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
PubChem CID19300633
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Nameethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H23FN2O4S/c1-2-33-24(30)17-34-22-10-6-9-21(16-22)28-26(32)23(15-18-11-13-20(27)14-12-18)29-25(31)19-7-4-3-5-8-19/h3-16H,2,17H2,1H3,(H,28,32)(H,29,31)/b23-15-
InChIKeyFMFXPRPKOCNRNG-HAHDFKILSA-N
XLogP4.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.89
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

ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300518
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884
ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 19300473
4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310616
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301611
N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310621
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310624
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (CID 19300633) is ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is CCOC(=O)CSc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The InChIKey is FMFXPRPKOCNRNG-HAHDFKILSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-2-33-24(30)17-34-22-10-6-9-21(16-22)28-26(32)23(15-18-11-13-20(27)14-12-18)29-25(31)19-7-4-3-5-8-19/h3-16H,2,17H2,1H3,(H,28,32)(H,29,31)/b23-15-.
What are the key properties of ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate has a molecular weight of 478.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 19300633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).