3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid

C12H11Cl2NO3S — CID 19579691

IUPAC3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)CSC1c1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO3S/c1-6(16)15-9(12(17)18)5-19-11(15)10-7(13)3-2-4-8(10)14/h2-4,9,11H,5H2,1H3,(H,17,18)
InChIKeyMSLQNFMAKJGKIV-UHFFFAOYSA-N
MW320.20 g/mol
LogP3.04
Rot. Bonds2

About 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid

3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 19579691) has the molecular formula C12H11Cl2NO3S and a molecular weight of 320.20 g/mol. Its IUPAC name is 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID19579691
Molecular FormulaC12H11Cl2NO3S
Molecular Weight320.20 g/mol
Exact Mass318.98
IUPAC Name3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1C(C(=O)O)CSC1c1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO3S/c1-6(16)15-9(12(17)18)5-19-11(15)10-7(13)3-2-4-8(10)14/h2-4,9,11H,5H2,1H3,(H,17,18)
InChIKeyMSLQNFMAKJGKIV-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120
acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 67943827
(2S,4R)-2-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096432
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006863
(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033230
(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
3-(2-chlorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 3627194
(2S,4S)-3-(2-chlorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809630
(2R,4R)-3-(2-chlorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809634

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 19579691) is 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)N1C(C(=O)O)CSC1c1c(Cl)cccc1Cl.
What is the InChIKey of 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MSLQNFMAKJGKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3S/c1-6(16)15-9(12(17)18)5-19-11(15)10-7(13)3-2-4-8(10)14/h2-4,9,11H,5H2,1H3,(H,17,18).
What are the key properties of 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid?
3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 320.20 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 19579691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).