2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid

C21H20N4O5S — CID 136802950

IUPAC2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C/c3ccc(OCC(=O)O)cc3)NC2=O)cc1
InChIInChI=1S/C21H20N4O5S/c1-13-2-6-15(7-3-13)23-18(26)10-17-20(29)24-21(31-17)25-22-11-14-4-8-16(9-5-14)30-12-19(27)28/h2-9,11,17H,10,12H2,1H3,(H,23,26)(H,27,28)(H,24,25,29)/b22-11-/t17-/m0/s1
InChIKeyMSGXYKIYPGJHAR-SXOHWRJOSA-N
MW440.48 g/mol
LogP2.41
Rot. Bonds8

About 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 136802950) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID136802950
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C/c3ccc(OCC(=O)O)cc3)NC2=O)cc1
InChIInChI=1S/C21H20N4O5S/c1-13-2-6-15(7-3-13)23-18(26)10-17-20(29)24-21(31-17)25-22-11-14-4-8-16(9-5-14)30-12-19(27)28/h2-9,11,17H,10,12H2,1H3,(H,23,26)(H,27,28)(H,24,25,29)/b22-11-/t17-/m0/s1
InChIKeyMSGXYKIYPGJHAR-SXOHWRJOSA-N
XLogP2.41
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
CID 135518545
2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135500801
N-(4-methylphenyl)-2-[4-oxo-2-[(4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135501579
2-[(2E)-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135706987
2-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135659010
2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135488633
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135479067
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 135640980
2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136802949
N-(2,4-dimethylphenyl)-2-[(2E)-2-[(4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135755227
N-(4-acetylphenyl)-2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135457282

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid (CID 136802950) is 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C/c3ccc(OCC(=O)O)cc3)NC2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is MSGXYKIYPGJHAR-SXOHWRJOSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-13-2-6-15(7-3-13)23-18(26)10-17-20(29)24-21(31-17)25-22-11-14-4-8-16(9-5-14)30-12-19(27)28/h2-9,11,17H,10,12H2,1H3,(H,23,26)(H,27,28)(H,24,25,29)/b22-11-/t17-/m0/s1.
What are the key properties of 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 440.48 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 136802950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).