5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid

C21H16BrF2NO3S — CID 67752847

IUPAC5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.FC(=Cc1ccccc1)c1nc(-c2ccc(F)cc2)c(Br)s1
InChIInChI=1S/C17H10BrF2NS.C4H6O3/c18-16-15(12-6-8-13(19)9-7-12)21-17(22-16)14(20)10-11-4-2-1-3-5-11;1-7-3-2-4(5)6/h1-10H;2-3H,1H3,(H,5,6)
InChIKeyDZYWKPBOIHZQPY-UHFFFAOYSA-N
MW480.33 g/mol
LogP6.41
Rot. Bonds5

About 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid

5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid (PubChem CID 67752847) has the molecular formula C21H16BrF2NO3S and a molecular weight of 480.33 g/mol. Its IUPAC name is 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
PubChem CID67752847
Molecular FormulaC21H16BrF2NO3S
Molecular Weight480.33 g/mol
Exact Mass479.00
IUPAC Name5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.FC(=Cc1ccccc1)c1nc(-c2ccc(F)cc2)c(Br)s1
InChIInChI=1S/C17H10BrF2NS.C4H6O3/c18-16-15(12-6-8-13(19)9-7-12)21-17(22-16)14(20)10-11-4-2-1-3-5-11;1-7-3-2-4(5)6/h1-10H;2-3H,1H3,(H,5,6)
InChIKeyDZYWKPBOIHZQPY-UHFFFAOYSA-N
XLogP6.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.33
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 77348215
1-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]ethanone
CID 63525974
5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid
CID 67752756
[[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-fluoromethoxy]-hydroxy-oxophosphanium
CID 67842601
2-[2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67752985
methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 66844651
5-bromo-2-methyl-4-phenyl-1,3-thiazole
CID 3613557
ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
CID 70801639
(E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 7390968
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
6-(4-fluorophenyl)-2-phenylpyridin-3-ol
CID 132609684

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid?
The IUPAC name of 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid (CID 67752847) is 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid?
The canonical SMILES for 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid is COC=CC(=O)O.FC(=Cc1ccccc1)c1nc(-c2ccc(F)cc2)c(Br)s1.
What is the InChIKey of 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid?
The InChIKey is DZYWKPBOIHZQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF2NS.C4H6O3/c18-16-15(12-6-8-13(19)9-7-12)21-17(22-16)14(20)10-11-4-2-1-3-5-11;1-7-3-2-4(5)6/h1-10H;2-3H,1H3,(H,5,6).
What are the key properties of 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid?
5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid has a molecular weight of 480.33 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-fluorophenyl)-2-(1-fluoro-2-phenylethenyl)-1,3-thiazole;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67752847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).