2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid

C21H22N2O5S — CID 3051813

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(CCN2C(=O)C(CC(=O)O)S/C2=N\c2ccccc2)cc1OC
InChIInChI=1S/C21H22N2O5S/c1-27-16-9-8-14(12-17(16)28-2)10-11-23-20(26)18(13-19(24)25)29-21(23)22-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)/b22-21-
InChIKeyDHOFIXHSEQNPBF-DQRAZIAOSA-N
MW414.48 g/mol
LogP3.35
Rot. Bonds8

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 3051813) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
PubChem CID3051813
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(CCN2C(=O)C(CC(=O)O)S/C2=N\c2ccccc2)cc1OC
InChIInChI=1S/C21H22N2O5S/c1-27-16-9-8-14(12-17(16)28-2)10-11-23-20(26)18(13-19(24)25)29-21(23)22-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)/b22-21-
InChIKeyDHOFIXHSEQNPBF-DQRAZIAOSA-N
XLogP3.35
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 647932
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 648556
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 655737
3-(3,4-Dimethoxyphenethyl)-2-[(2,4-dimethylphenyl)imino]-1,3-thiazolan-4-one
CID 2732632
3-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[(Z)-4-methoxy-phenylimino]-4-oxo-[1,3]thiazinane-6-carboxylic acid amide
CID 3141791
(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141795
(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141796
methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-(phenylimino)-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 5309819
3-{[(2E,5Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 5766622
3-{[(2E,5Z)-5-(3,4-dimethoxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 5766628
[2-[(3,4-Dimethoxy-benzylidene)-hydrazono]-3-(4-hydroxy-phenyl)-4-oxo-thiazolidin-5-yl]-acetic acid
CID 5804870
Methyl (2Z)-3-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)imino]-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 9550980

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid (CID 3051813) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(CCN2C(=O)C(CC(=O)O)S/C2=N\c2ccccc2)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is DHOFIXHSEQNPBF-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-16-9-8-14(12-17(16)28-2)10-11-23-20(26)18(13-19(24)25)29-21(23)22-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)/b22-21-.
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 414.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 3051813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).