2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C18H15Cl2NO3S — CID 71589156

IUPAC2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CSC1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2NO3S/c19-12-7-4-8-13(20)16(12)17-21(15(22)10-25-17)14(18(23)24)9-11-5-2-1-3-6-11/h1-8,14,17H,9-10H2,(H,23,24)
InChIKeyDLLKWUSEIUKFMZ-UHFFFAOYSA-N
MW396.30 g/mol
LogP4.26
Rot. Bonds5

About 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 71589156) has the molecular formula C18H15Cl2NO3S and a molecular weight of 396.30 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID71589156
Molecular FormulaC18H15Cl2NO3S
Molecular Weight396.30 g/mol
Exact Mass395.01
IUPAC Name2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CSC1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl2NO3S/c19-12-7-4-8-13(20)16(12)17-21(15(22)10-25-17)14(18(23)24)9-11-5-2-1-3-6-11/h1-8,14,17H,9-10H2,(H,23,24)
InChIKeyDLLKWUSEIUKFMZ-UHFFFAOYSA-N
XLogP4.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
2-(2,6-dichlorophenyl)-3-(3,5-dichlorophenyl)-1,3-thiazolidin-4-one
CID 503758
4-methyl-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid
CID 42814613
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
(2R)-2-[(2R,3S)-2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]-3-phenylpropanoic acid
CID 90357267
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
(2S)-3-benzyl-2-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 674166
3-benzyl-2-[1-(2-chlorophenyl)pyrrol-3-yl]-1,3-thiazolidin-4-one
CID 132655339
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
CID 10105471
2-(2,6-dichlorophenyl)-3-(2,4-dimethylcyclobutyl)-1,3-thiazolidin-4-one
CID 44583142
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid
CID 66894953

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 71589156) is 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)CSC1c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is DLLKWUSEIUKFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3S/c19-12-7-4-8-13(20)16(12)17-21(15(22)10-25-17)14(18(23)24)9-11-5-2-1-3-6-11/h1-8,14,17H,9-10H2,(H,23,24).
What are the key properties of 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 396.30 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 71589156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).