2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C21H17NO6S — CID 154860635

IUPAC2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C\c3cccc(OCC(=O)O)c3)s2)cc1
InChIInChI=1S/C21H17NO6S/c1-27-15-7-5-14(6-8-15)17(23)11-19-22-21(26)18(29-19)10-13-3-2-4-16(9-13)28-12-20(24)25/h2-11H,12H2,1H3,(H,22,26)(H,24,25)/b18-10+,19-11-
InChIKeyOQNCALGLUXQELA-PAUOAVIZSA-N
MW411.44 g/mol
LogP1.40
Rot. Bonds7

About 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 154860635) has the molecular formula C21H17NO6S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID154860635
Molecular FormulaC21H17NO6S
Molecular Weight411.44 g/mol
Exact Mass411.08
IUPAC Name2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C\c3cccc(OCC(=O)O)c3)s2)cc1
InChIInChI=1S/C21H17NO6S/c1-27-15-7-5-14(6-8-15)17(23)11-19-22-21(26)18(29-19)10-13-3-2-4-16(9-13)28-12-20(24)25/h2-11H,12H2,1H3,(H,22,26)(H,24,25)/b18-10+,19-11-
InChIKeyOQNCALGLUXQELA-PAUOAVIZSA-N
XLogP1.40
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 154860635) is 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C\c3cccc(OCC(=O)O)c3)s2)cc1.
What is the InChIKey of 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is OQNCALGLUXQELA-PAUOAVIZSA-N. The full InChI is InChI=1S/C21H17NO6S/c1-27-15-7-5-14(6-8-15)17(23)11-19-22-21(26)18(29-19)10-13-3-2-4-16(9-13)28-12-20(24)25/h2-11H,12H2,1H3,(H,22,26)(H,24,25)/b18-10+,19-11-.
What are the key properties of 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 411.44 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[(2Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 154860635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).