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

C25H21FN2O4S — CID 22784121

IUPACmethyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21FN2O4S/c1-32-23(29)16-33-20-13-11-19(12-14-20)27-25(31)22(15-18-9-5-6-10-21(18)26)28-24(30)17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,27,31)(H,28,30)/b22-15-
InChIKeyZKEUOCAEXVOZFN-JCMHNJIXSA-N
MW464.52 g/mol
LogP4.50
Rot. Bonds8

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

methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (PubChem CID 22784121) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
PubChem CID22784121
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Namemethyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21FN2O4S/c1-32-23(29)16-33-20-13-11-19(12-14-20)27-25(31)22(15-18-9-5-6-10-21(18)26)28-24(30)17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,27,31)(H,28,30)/b22-15-
InChIKeyZKEUOCAEXVOZFN-JCMHNJIXSA-N
XLogP4.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.50
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

methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783741
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784021
N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783470
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783414
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22187587
methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300195
N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1108518
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714503
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189624
N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (CID 22784121) is methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is COC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The InChIKey is ZKEUOCAEXVOZFN-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-32-23(29)16-33-20-13-11-19(12-14-20)27-25(31)22(15-18-9-5-6-10-21(18)26)28-24(30)17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,27,31)(H,28,30)/b22-15-.
What are the key properties of methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate has a molecular weight of 464.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 22784121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).