2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C26H26N2O6S — CID 6372550

IUPAC2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C26H26N2O6S/c1-33-25(32)18-9-11-19(12-10-18)27-26-28(20-5-3-2-4-6-20)24(31)22(35-26)15-17-7-13-21(14-8-17)34-16-23(29)30/h7-15,20H,2-6,16H2,1H3,(H,29,30)/b22-15+,27-26-
InChIKeyUYZSAGOAQUBKTE-NYWCVASISA-N
MW494.57 g/mol
LogP4.87
Rot. Bonds7

About 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 6372550) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID6372550
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C26H26N2O6S/c1-33-25(32)18-9-11-19(12-10-18)27-26-28(20-5-3-2-4-6-20)24(31)22(35-26)15-17-7-13-21(14-8-17)34-16-23(29)30/h7-15,20H,2-6,16H2,1H3,(H,29,30)/b22-15+,27-26-
InChIKeyUYZSAGOAQUBKTE-NYWCVASISA-N
XLogP4.87
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846639
4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 21212556
2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 2720922
methyl 4-[(Z)-[(2E)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18843106
3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846596
methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 18774071
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
CID 21206948
methyl 4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3733222
(5Z)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6253250
3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5201501
(5E)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290095

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 6372550) is 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is UYZSAGOAQUBKTE-NYWCVASISA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-33-25(32)18-9-11-19(12-10-18)27-26-28(20-5-3-2-4-6-20)24(31)22(35-26)15-17-7-13-21(14-8-17)34-16-23(29)30/h7-15,20H,2-6,16H2,1H3,(H,29,30)/b22-15+,27-26-.
What are the key properties of 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 494.57 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6372550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).