2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C21H25NO5S3 — CID 58286727

IUPAC2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Cc2ncc(SCC(=O)O)s2)cc1
InChIInChI=1S/C21H25NO5S3/c1-30(26,27)16-8-6-15(7-9-16)17(10-14-4-2-3-5-14)18(23)11-19-22-12-21(29-19)28-13-20(24)25/h6-9,12,14,17H,2-5,10-11,13H2,1H3,(H,24,25)
InChIKeyHSBWUEDEMCUQNX-UHFFFAOYSA-N
MW467.63 g/mol
LogP4.20
Rot. Bonds10

About 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 58286727) has the molecular formula C21H25NO5S3 and a molecular weight of 467.63 g/mol. Its IUPAC name is 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID58286727
Molecular FormulaC21H25NO5S3
Molecular Weight467.63 g/mol
Exact Mass467.09
IUPAC Name2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Cc2ncc(SCC(=O)O)s2)cc1
InChIInChI=1S/C21H25NO5S3/c1-30(26,27)16-8-6-15(7-9-16)17(10-14-4-2-3-5-14)18(23)11-19-22-12-21(29-19)28-13-20(24)25/h6-9,12,14,17H,2-5,10-11,13H2,1H3,(H,24,25)
InChIKeyHSBWUEDEMCUQNX-UHFFFAOYSA-N
XLogP4.20
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine
CID 161031056
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266126
(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266197
(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58265893
(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264
(3R)-4-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4-cyclopropylsulfonylphenyl)-1-(5-methoxy-1,3-thiazol-2-yl)butan-2-one
CID 158392917
(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid
CID 66908618
3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 123410116
(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 157259295
(2R)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
CID 143125890
methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate
CID 24780111
3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87417676

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 58286727) is 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Cc2ncc(SCC(=O)O)s2)cc1.
What is the InChIKey of 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is HSBWUEDEMCUQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S3/c1-30(26,27)16-8-6-15(7-9-16)17(10-14-4-2-3-5-14)18(23)11-19-22-12-21(29-19)28-13-20(24)25/h6-9,12,14,17H,2-5,10-11,13H2,1H3,(H,24,25).
What are the key properties of 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 467.63 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58286727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).