2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid

C22H18FNO5S — CID 58541404

IUPAC2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccccc1C(=O)c1ccc(F)cc1CC(=O)Cc1nc(CC(=O)O)cs1
InChIInChI=1S/C22H18FNO5S/c1-29-19-5-3-2-4-18(19)22(28)17-7-6-14(23)8-13(17)9-16(25)11-20-24-15(12-30-20)10-21(26)27/h2-8,12H,9-11H2,1H3,(H,26,27)
InChIKeyVMMWOKMMVBNAOZ-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.50
Rot. Bonds9

About 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 58541404) has the molecular formula C22H18FNO5S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID58541404
Molecular FormulaC22H18FNO5S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Name2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccccc1C(=O)c1ccc(F)cc1CC(=O)Cc1nc(CC(=O)O)cs1
InChIInChI=1S/C22H18FNO5S/c1-29-19-5-3-2-4-18(19)22(28)17-7-6-14(23)8-13(17)9-16(25)11-20-24-15(12-30-20)10-21(26)27/h2-8,12H,9-11H2,1H3,(H,26,27)
InChIKeyVMMWOKMMVBNAOZ-UHFFFAOYSA-N
XLogP3.50
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methyl-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 76336524
2-[2-[3-[2-(2-Fluoro-6-methoxyphenoxy)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541135
Ethyl 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate
CID 58541165
1-[2-[3-[5-Fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one
CID 58541226
2-[2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541234
1-[5-Fluoro-2-(2-methoxybenzoyl)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541247
2-[2-[3-[2-(4-Methoxyphenoxy)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid
CID 58541267
5-[2-[3-[5-Fluoro-2-(2-fluoro-6-methoxyphenoxy)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 58541397
1-[2-[3-[5-Fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]butan-2-one
CID 58541525
4-(2-{2-[(2-Tert-butoxy-1,1-dimethyl-2-oxoethyl)thio]-1,3-thiazol-4-yl}ethoxy)-4'-fluoro-biphenyl-3-carboxylic acid methyl ester
CID 59758832
2-[[4-[2-[2-(Dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758988
4'-Fluoro-4-(2-{2-[(2-tert-butoxy-1,1-dimethyl-2-oxoethyl)thio]-1,3-thiazol-4-yl}ethoxy)biphenyl-3-carboxylic acid
CID 59759162

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid (CID 58541404) is 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid is COc1ccccc1C(=O)c1ccc(F)cc1CC(=O)Cc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VMMWOKMMVBNAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO5S/c1-29-19-5-3-2-4-18(19)22(28)17-7-6-14(23)8-13(17)9-16(25)11-20-24-15(12-30-20)10-21(26)27/h2-8,12H,9-11H2,1H3,(H,26,27).
What are the key properties of 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 427.45 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[5-fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 58541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).