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

C15H13NO7S2 — CID 14461582

IUPAC2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1OCC(=O)O
InChIInChI=1S/C15H13NO7S2/c1-22-9-4-2-3-8(13(9)23-7-12(19)20)5-10-14(21)16(6-11(17)18)15(24)25-10/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b10-5-
InChIKeySAERJMGGJGNJIO-YHYXMXQVSA-N
MW383.40 g/mol
LogP1.44
Rot. Bonds7

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

2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 14461582) has the molecular formula C15H13NO7S2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID14461582
Molecular FormulaC15H13NO7S2
Molecular Weight383.40 g/mol
Exact Mass383.01
IUPAC Name2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1OCC(=O)O
InChIInChI=1S/C15H13NO7S2/c1-22-9-4-2-3-8(13(9)23-7-12(19)20)5-10-14(21)16(6-11(17)18)15(24)25-10/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b10-5-
InChIKeySAERJMGGJGNJIO-YHYXMXQVSA-N
XLogP1.44
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.44
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-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
2-[5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4123092
2-[2-methoxy-6-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126346451
3-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 9153059
2-[(5Z)-5-[(3-methoxy-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 9153006
2-[2-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126347402
2-[2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126333164
2-[2-ethoxy-6-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126206931
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 124643082
3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7912369
2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1298042
2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 27409321

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 14461582) is 2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1cccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1OCC(=O)O.
What is the InChIKey of 2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is SAERJMGGJGNJIO-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H13NO7S2/c1-22-9-4-2-3-8(13(9)23-7-12(19)20)5-10-14(21)16(6-11(17)18)15(24)25-10/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b10-5-.
What are the key properties of 2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 14461582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).