2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C18H22N2O4S — CID 6977368

IUPAC2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(N2C(=O)[C@@H](CC(=O)O)S/C2=N\C2CCCCC2)cc1
InChIInChI=1S/C18H22N2O4S/c1-24-14-9-7-13(8-10-14)20-17(23)15(11-16(21)22)25-18(20)19-12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3,(H,21,22)/b19-18-/t15-/m1/s1
InChIKeyXSVCNYJGMXUJIS-RAJOGRCSSA-N
MW362.45 g/mol
LogP3.31
Rot. Bonds5

About 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 6977368) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID6977368
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(N2C(=O)[C@@H](CC(=O)O)S/C2=N\C2CCCCC2)cc1
InChIInChI=1S/C18H22N2O4S/c1-24-14-9-7-13(8-10-14)20-17(23)15(11-16(21)22)25-18(20)19-12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3,(H,21,22)/b19-18-/t15-/m1/s1
InChIKeyXSVCNYJGMXUJIS-RAJOGRCSSA-N
XLogP3.31
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S)-2-cyclohexylimino-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 93117482
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347839
2-[(2E,5R)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6860125
2-[(5R)-3-(4-methoxyphenyl)-4-oxo-2-(2-oxopropylidene)-1,3-thiazolidin-5-yl]acetic acid
CID 7041647
2-[(5R)-3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 1280324
2-[(5R)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 40555085
2-[3-(4-chlorophenyl)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 4860956
2-[2-(benzenesulfonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 3593657
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 7499751
2-[(5S)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 28776742
2-(2-cyclohexylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-methoxyphenyl)acetamide
CID 67348430
N-(4-methoxyphenyl)-2-[(5R)-4-oxo-3-phenyl-2-thiophen-2-ylsulfonylimino-1,3-thiazolidin-5-yl]acetamide
CID 51445664

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 6977368) is 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(N2C(=O)[C@@H](CC(=O)O)S/C2=N\C2CCCCC2)cc1.
What is the InChIKey of 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XSVCNYJGMXUJIS-RAJOGRCSSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-24-14-9-7-13(8-10-14)20-17(23)15(11-16(21)22)25-18(20)19-12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3,(H,21,22)/b19-18-/t15-/m1/s1.
What are the key properties of 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 362.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-2-cyclohexylimino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 6977368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).