2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid

C13H13NO4S2 — CID 72712458

IUPAC2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(=O)O)SC2=S)cc1
InChIInChI=1S/C13H13NO4S2/c1-18-9-4-2-8(3-5-9)7-14-12(17)10(6-11(15)16)20-13(14)19/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyYNEVXFMIDMKPMA-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.90
Rot. Bonds5

About 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid

2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 72712458) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
PubChem CID72712458
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(=O)O)SC2=S)cc1
InChIInChI=1S/C13H13NO4S2/c1-18-9-4-2-8(3-5-9)7-14-12(17)10(6-11(15)16)20-13(14)19/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyYNEVXFMIDMKPMA-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

2-[(5S)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 28776742
(5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40829971
2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(3-methoxyphenyl)acetamide
CID 18891962
(5S)-3-[(4-methoxyphenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126153607
3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14899446
(5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126168674
2-[(5R)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28776722
2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28776725
2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 99967559
2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid
CID 7041647
N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide
CID 40963331
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid (CID 72712458) is 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(CN2C(=O)C(CC(=O)O)SC2=S)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is YNEVXFMIDMKPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-18-9-4-2-8(3-5-9)7-14-12(17)10(6-11(15)16)20-13(14)19/h2-5,10H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 72712458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).