(2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid

C8H13NO4S2 — CID 156583268

IUPAC(2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@]1(CS)N[C@H](C(=O)O)CS1
InChIInChI=1S/C8H13NO4S2/c1-2-13-7(12)8(4-14)9-5(3-15-8)6(10)11/h5,9,14H,2-4H2,1H3,(H,10,11)/t5-,8+/m0/s1
InChIKeyWWPSFKWMXCRWSJ-YLWLKBPMSA-N
MW251.33 g/mol
LogP-0.03
Rot. Bonds4

About (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 156583268) has the molecular formula C8H13NO4S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID156583268
Molecular FormulaC8H13NO4S2
Molecular Weight251.33 g/mol
Exact Mass251.03
IUPAC Name(2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@]1(CS)N[C@H](C(=O)O)CS1
InChIInChI=1S/C8H13NO4S2/c1-2-13-7(12)8(4-14)9-5(3-15-8)6(10)11/h5,9,14H,2-4H2,1H3,(H,10,11)/t5-,8+/m0/s1
InChIKeyWWPSFKWMXCRWSJ-YLWLKBPMSA-N
XLogP-0.03
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 98342
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CID 2724963
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CID 11768718
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CID 24749364
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CID 103574
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CID 54231762
CID 54231762

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid (CID 156583268) is (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid is CCOC(=O)[C@]1(CS)N[C@H](C(=O)O)CS1.
What is the InChIKey of (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WWPSFKWMXCRWSJ-YLWLKBPMSA-N. The full InChI is InChI=1S/C8H13NO4S2/c1-2-13-7(12)8(4-14)9-5(3-15-8)6(10)11/h5,9,14H,2-4H2,1H3,(H,10,11)/t5-,8+/m0/s1.
What are the key properties of (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 156583268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).