3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

C13H11ClFNO3S — CID 43359567

IUPAC3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFNO3S/c14-9-2-1-3-10(15)8(9)4-5-12(17)16-7-20-6-11(16)13(18)19/h1-5,11H,6-7H2,(H,18,19)/b5-4+
InChIKeyADNLWZDVALTBOE-SNAWJCMRSA-N
MW315.75 g/mol
LogP2.48
Rot. Bonds3

About 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359567) has the molecular formula C13H11ClFNO3S and a molecular weight of 315.75 g/mol. Its IUPAC name is 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359567
Molecular FormulaC13H11ClFNO3S
Molecular Weight315.75 g/mol
Exact Mass315.01
IUPAC Name3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFNO3S/c14-9-2-1-3-10(15)8(9)4-5-12(17)16-7-20-6-11(16)13(18)19/h1-5,11H,6-7H2,(H,18,19)/b5-4+
InChIKeyADNLWZDVALTBOE-SNAWJCMRSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 93310303
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359550
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359361
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006863
3-(2-chloro-6-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952471
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1313172
3-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 72685702

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359567) is 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ADNLWZDVALTBOE-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H11ClFNO3S/c14-9-2-1-3-10(15)8(9)4-5-12(17)16-7-20-6-11(16)13(18)19/h1-5,11H,6-7H2,(H,18,19)/b5-4+.
What are the key properties of 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.75 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).