(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

C16H15NO7S2 — CID 2178520

IUPAC(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C16H15NO7S2/c1-8(15(21)22)24-10-4-3-9(5-11(10)23-2)6-12-14(20)17(7-13(18)19)16(25)26-12/h3-6,8H,7H2,1-2H3,(H,18,19)(H,21,22)/b12-6+/t8-/m0/s1
InChIKeyVAWPPGHCQCRFJW-UGZWPXFQSA-N
MW397.43 g/mol
LogP1.83
Rot. Bonds7

About (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 2178520) has the molecular formula C16H15NO7S2 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID2178520
Molecular FormulaC16H15NO7S2
Molecular Weight397.43 g/mol
Exact Mass397.03
IUPAC Name(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C16H15NO7S2/c1-8(15(21)22)24-10-4-3-9(5-11(10)23-2)6-12-14(20)17(7-13(18)19)16(25)26-12/h3-6,8H,7H2,1-2H3,(H,18,19)(H,21,22)/b12-6+/t8-/m0/s1
InChIKeyVAWPPGHCQCRFJW-UGZWPXFQSA-N
XLogP1.83
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1404789
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
2-[2-methoxy-4-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863126
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
2-[(5E)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126338285
2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17027063
2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054037
2-[(5E)-5-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18773913
2-[(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 124658689
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2902925
(2R)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 7046808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 2178520) is (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is VAWPPGHCQCRFJW-UGZWPXFQSA-N. The full InChI is InChI=1S/C16H15NO7S2/c1-8(15(21)22)24-10-4-3-9(5-11(10)23-2)6-12-14(20)17(7-13(18)19)16(25)26-12/h3-6,8H,7H2,1-2H3,(H,18,19)(H,21,22)/b12-6+/t8-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 2178520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).