methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate

C22H16BrF2NO3S — CID 77348215

IUPACmethyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C=C(F)c1nc(-c2ccc(F)cc2)c(Br)s1
InChIInChI=1S/C22H16BrF2NO3S/c1-28-12-17(22(27)29-2)16-6-4-3-5-14(16)11-18(25)21-26-19(20(23)30-21)13-7-9-15(24)10-8-13/h3-12H,1-2H3
InChIKeyAJAJFOIMJIUFEI-UHFFFAOYSA-N
MW492.34 g/mol
LogP6.34
Rot. Bonds6

About methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 77348215) has the molecular formula C22H16BrF2NO3S and a molecular weight of 492.34 g/mol. Its IUPAC name is methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID77348215
Molecular FormulaC22H16BrF2NO3S
Molecular Weight492.34 g/mol
Exact Mass491.00
IUPAC Namemethyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C=C(F)c1nc(-c2ccc(F)cc2)c(Br)s1
InChIInChI=1S/C22H16BrF2NO3S/c1-28-12-17(22(27)29-2)16-6-4-3-5-14(16)11-18(25)21-26-19(20(23)30-21)13-7-9-15(24)10-8-13/h3-12H,1-2H3
InChIKeyAJAJFOIMJIUFEI-UHFFFAOYSA-N
XLogP6.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.34
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[1-fluoro-2-(2-methylphenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 67752747
5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
CID 67752847
methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 67752211
2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67752985
methyl 2-[2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 139629500
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate
CID 70344387
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate
CID 67782160
methyl 3-methoxy-2-[2-[(4-phenoxy-1,3,5-triazin-2-yl)oxy]phenyl]prop-2-enoate
CID 54201537
methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 160938995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate (CID 77348215) is methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1C=C(F)c1nc(-c2ccc(F)cc2)c(Br)s1.
What is the InChIKey of methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is AJAJFOIMJIUFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF2NO3S/c1-28-12-17(22(27)29-2)16-6-4-3-5-14(16)11-18(25)21-26-19(20(23)30-21)13-7-9-15(24)10-8-13/h3-12H,1-2H3.
What are the key properties of methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 492.34 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 77348215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).