2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

C17H18FN3O5S3 — CID 154760076

IUPAC2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1
InChIInChI=1S/C17H18FN3O5S3/c18-13-3-1-2-4-14(13)29(25,26)21-7-5-20(6-8-21)15(22)11-28-17-19-12(10-27-17)9-16(23)24/h1-4,10H,5-9,11H2,(H,23,24)
InChIKeyQOXQLIYIUKHQGU-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.53
Rot. Bonds7

About 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 154760076) has the molecular formula C17H18FN3O5S3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID154760076
Molecular FormulaC17H18FN3O5S3
Molecular Weight459.55 g/mol
Exact Mass459.04
IUPAC Name2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1
InChIInChI=1S/C17H18FN3O5S3/c18-13-3-1-2-4-14(13)29(25,26)21-7-5-20(6-8-21)15(22)11-28-17-19-12(10-27-17)9-16(23)24/h1-4,10H,5-9,11H2,(H,23,24)
InChIKeyQOXQLIYIUKHQGU-UHFFFAOYSA-N
XLogP1.53
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4816176
methyl 2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
CID 18201955
4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 24652101
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559301
3-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 9192798
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 31561374
3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704449
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 26756892
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9496806
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
CID 16900637
1-(4-methylpiperazin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 119040973
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 154760076) is 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1.
What is the InChIKey of 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is QOXQLIYIUKHQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5S3/c18-13-3-1-2-4-14(13)29(25,26)21-7-5-20(6-8-21)15(22)11-28-17-19-12(10-27-17)9-16(23)24/h1-4,10H,5-9,11H2,(H,23,24).
What are the key properties of 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 459.55 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 154760076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).