methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate

C25H20ClFN2O4S — CID 19300195

IUPACmethyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C25H20ClFN2O4S/c1-33-23(30)15-34-18-10-5-9-17(13-18)28-25(32)22(14-19-20(26)11-6-12-21(19)27)29-24(31)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,28,32)(H,29,31)/b22-14-
InChIKeyNSKYBQVJIJWHHW-HMAPJEAMSA-N
MW498.96 g/mol
LogP5.15
Rot. Bonds8

About methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate

methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (PubChem CID 19300195) has the molecular formula C25H20ClFN2O4S and a molecular weight of 498.96 g/mol. Its IUPAC name is methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
PubChem CID19300195
Molecular FormulaC25H20ClFN2O4S
Molecular Weight498.96 g/mol
Exact Mass498.08
IUPAC Namemethyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C25H20ClFN2O4S/c1-33-23(30)15-34-18-10-5-9-17(13-18)28-25(32)22(14-19-20(26)11-6-12-21(19)27)29-24(31)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,28,32)(H,29,31)/b22-14-
InChIKeyNSKYBQVJIJWHHW-HMAPJEAMSA-N
XLogP5.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate with MolForge

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Related Compounds

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305133
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301089
3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 19305146
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383801
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783207
N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19318975
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19305049
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305025
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (CID 19300195) is methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is COC(=O)CSc1cccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The InChIKey is NSKYBQVJIJWHHW-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H20ClFN2O4S/c1-33-23(30)15-34-18-10-5-9-17(13-18)28-25(32)22(14-19-20(26)11-6-12-21(19)27)29-24(31)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,28,32)(H,29,31)/b22-14-.
What are the key properties of methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate has a molecular weight of 498.96 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 19300195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).