2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C15H15N3O5S2 — CID 135593816

IUPAC2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc([C@@H]2SCC(=O)N2/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1
InChIInChI=1S/C15H15N3O5S2/c1-23-9-4-2-8(3-5-9)14-18(11(19)7-24-14)17-15-16-13(22)10(25-15)6-12(20)21/h2-5,10,14H,6-7H2,1H3,(H,20,21)(H,16,17,22)/t10-,14-/m0/s1
InChIKeyBZXFDCQZGGBAJN-HZMBPMFUSA-N
MW381.44 g/mol
LogP1.25
Rot. Bonds5

About 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135593816) has the molecular formula C15H15N3O5S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135593816
Molecular FormulaC15H15N3O5S2
Molecular Weight381.44 g/mol
Exact Mass381.05
IUPAC Name2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc([C@@H]2SCC(=O)N2/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1
InChIInChI=1S/C15H15N3O5S2/c1-23-9-4-2-8(3-5-9)14-18(11(19)7-24-14)17-15-16-13(22)10(25-15)6-12(20)21/h2-5,10,14H,6-7H2,1H3,(H,20,21)(H,16,17,22)/t10-,14-/m0/s1
InChIKeyBZXFDCQZGGBAJN-HZMBPMFUSA-N
XLogP1.25
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135593815
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[2-[4-(4-methoxyphenyl)but-3-en-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135482564
2-[2-[(2-hydroxy-7-methoxynaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621911
2-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 42814433
2-[(5R)-2-[1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137231528
2-(4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 2839840
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135757284
4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 135417461
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135593816) is 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc([C@@H]2SCC(=O)N2/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BZXFDCQZGGBAJN-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H15N3O5S2/c1-23-9-4-2-8(3-5-9)14-18(11(19)7-24-14)17-15-16-13(22)10(25-15)6-12(20)21/h2-5,10,14H,6-7H2,1H3,(H,20,21)(H,16,17,22)/t10-,14-/m0/s1.
What are the key properties of 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 381.44 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5S)-2-[[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135593816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).