4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C9H11NO5S2 — CID 39836049

IUPAC4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@H](CC(=O)O)SC1=S
InChIInChI=1S/C9H11NO5S2/c11-6(12)2-1-3-10-8(15)5(4-7(13)14)17-9(10)16/h5H,1-4H2,(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyJCCPJEPVJSRBSG-YFKPBYRVSA-N
MW277.32 g/mol
LogP0.55
Rot. Bonds6

About 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 39836049) has the molecular formula C9H11NO5S2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID39836049
Molecular FormulaC9H11NO5S2
Molecular Weight277.32 g/mol
Exact Mass277.01
IUPAC Name4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@H](CC(=O)O)SC1=S
InChIInChI=1S/C9H11NO5S2/c11-6(12)2-1-3-10-8(15)5(4-7(13)14)17-9(10)16/h5H,1-4H2,(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyJCCPJEPVJSRBSG-YFKPBYRVSA-N
XLogP0.55
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 1565929
2-(3-Methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562598
(3-Ethyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793672
(3-Methyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid
CID 2793673
2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562600
2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
2-(3-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562601
2-(3-Cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 84819145
Methyl [4-oxo-3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 84819201
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-[3-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 127244272
Methyl (4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
CID 132275928

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 39836049) is 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)[C@H](CC(=O)O)SC1=S.
What is the InChIKey of 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is JCCPJEPVJSRBSG-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11NO5S2/c11-6(12)2-1-3-10-8(15)5(4-7(13)14)17-9(10)16/h5H,1-4H2,(H,11,12)(H,13,14)/t5-/m0/s1.
What are the key properties of 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 39836049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).