2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid

C14H14N2O4S2 — CID 18892114

IUPAC2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
SMILESCc1ccccc1N1C(=O)C(CC(=O)NCC(=O)O)SC1=S
InChIInChI=1S/C14H14N2O4S2/c1-8-4-2-3-5-9(8)16-13(20)10(22-14(16)21)6-11(17)15-7-12(18)19/h2-5,10H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyMINDGHPUBTYEAM-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.32
Rot. Bonds5

About 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid

2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid (PubChem CID 18892114) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
PubChem CID18892114
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
SMILESCc1ccccc1N1C(=O)C(CC(=O)NCC(=O)O)SC1=S
InChIInChI=1S/C14H14N2O4S2/c1-8-4-2-3-5-9(8)16-13(20)10(22-14(16)21)6-11(17)15-7-12(18)19/h2-5,10H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyMINDGHPUBTYEAM-UHFFFAOYSA-N
XLogP1.32
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.32
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

N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18892076
2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 18892065
ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 18892070
2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
CID 51859647
3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 43863862
N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide
CID 40963331
2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863799
2-[[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629352
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18892057
ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 18892103
2-[[2-[2-[(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135417432
2-[(5R)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41282046

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid (CID 18892114) is 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid is Cc1ccccc1N1C(=O)C(CC(=O)NCC(=O)O)SC1=S.
What is the InChIKey of 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
The InChIKey is MINDGHPUBTYEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-8-4-2-3-5-9(8)16-13(20)10(22-14(16)21)6-11(17)15-7-12(18)19/h2-5,10H,6-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid?
2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid has a molecular weight of 338.41 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 18892114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).