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

C21H17N3O3S2 — CID 4546410

IUPAC2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(-c2csc(N3C(=O)C(CC(=O)O)S/C3=N\c3ccccc3)n2)cc1
InChIInChI=1S/C21H17N3O3S2/c1-13-7-9-14(10-8-13)16-12-28-20(23-16)24-19(27)17(11-18(25)26)29-21(24)22-15-5-3-2-4-6-15/h2-10,12,17H,11H2,1H3,(H,25,26)/b22-21-
InChIKeyRZZGKKBLUSTZMQ-DQRAZIAOSA-N
MW423.52 g/mol
LogP4.73
Rot. Bonds5

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

2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 4546410) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
PubChem CID4546410
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC Name2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(-c2csc(N3C(=O)C(CC(=O)O)S/C3=N\c3ccccc3)n2)cc1
InChIInChI=1S/C21H17N3O3S2/c1-13-7-9-14(10-8-13)16-12-28-20(23-16)24-19(27)17(11-18(25)26)29-21(24)22-15-5-3-2-4-6-15/h2-10,12,17H,11H2,1H3,(H,25,26)/b22-21-
InChIKeyRZZGKKBLUSTZMQ-DQRAZIAOSA-N
XLogP4.73
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.73
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

2-[(5R)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 40555085
N-methyl-2-[(5R)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 1384539
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 171982150
2-[(5S)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 28776742
2-[3-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-4-oxo-2-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 10255741
2-[(5S)-3-cyclopropyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715693
3-(3-methylphenyl)-2-(3-methylphenyl)imino-5-(2-oxo-2-thiophen-2-ylethyl)-1,3-thiazolidin-4-one
CID 16633843
2-[3-(4-methylphenyl)sulfonyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4127444
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate
CID 7176490
ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate
CID 794174
2-[2-(2,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 15500692
17-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2837111

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid (CID 4546410) is 2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(-c2csc(N3C(=O)C(CC(=O)O)S/C3=N\c3ccccc3)n2)cc1.
What is the InChIKey of 2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is RZZGKKBLUSTZMQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-13-7-9-14(10-8-13)16-12-28-20(23-16)24-19(27)17(11-18(25)26)29-21(24)22-15-5-3-2-4-6-15/h2-10,12,17H,11H2,1H3,(H,25,26)/b22-21-.
What are the key properties of 2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid?
2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 423.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 4546410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).