(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C12H14ClNO3S — CID 817643

IUPAC(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc(Cl)cc1[C@H]1N[C@H](C(=O)O)CS1
InChIInChI=1S/C12H14ClNO3S/c1-2-17-10-4-3-7(13)5-8(10)11-14-9(6-18-11)12(15)16/h3-5,9,11,14H,2,6H2,1H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyYWMMKHGAXRSDTP-ONGXEEELSA-N
MW287.77 g/mol
LogP2.53
Rot. Bonds4

About (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 817643) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID817643
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc(Cl)cc1[C@H]1N[C@H](C(=O)O)CS1
InChIInChI=1S/C12H14ClNO3S/c1-2-17-10-4-3-7(13)5-8(10)11-14-9(6-18-11)12(15)16/h3-5,9,11,14H,2,6H2,1H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyYWMMKHGAXRSDTP-ONGXEEELSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 817644
(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
(2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044863
(2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 866464
(2S,4S)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651095
(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1088908
(2S,4R)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273842
2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 17026692
(2R,4S)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280010
(2R,4R)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280005
(2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651099
(2R,4S)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40649091

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 817643) is (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is CCOc1ccc(Cl)cc1[C@H]1N[C@H](C(=O)O)CS1.
What is the InChIKey of (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YWMMKHGAXRSDTP-ONGXEEELSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-2-17-10-4-3-7(13)5-8(10)11-14-9(6-18-11)12(15)16/h3-5,9,11,14H,2,6H2,1H3,(H,15,16)/t9-,11-/m0/s1.
What are the key properties of (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 287.77 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 817643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).