3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid

C22H26N2O6S2 — CID 27424513

IUPAC3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(NC(=O)C3CCCCC3)C2=O)ccc1OCCC(=O)O
InChIInChI=1S/C22H26N2O6S2/c1-2-29-17-12-14(8-9-16(17)30-11-10-19(25)26)13-18-21(28)24(22(31)32-18)23-20(27)15-6-4-3-5-7-15/h8-9,12-13,15H,2-7,10-11H2,1H3,(H,23,27)(H,25,26)/b18-13+
InChIKeyZHHFKGSXODPAIW-QGOAFFKASA-N
MW478.59 g/mol
LogP3.75
Rot. Bonds9

About 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid

3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 27424513) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
PubChem CID27424513
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(NC(=O)C3CCCCC3)C2=O)ccc1OCCC(=O)O
InChIInChI=1S/C22H26N2O6S2/c1-2-29-17-12-14(8-9-16(17)30-11-10-19(25)26)13-18-21(28)24(22(31)32-18)23-20(27)15-6-4-3-5-7-15/h8-9,12-13,15H,2-7,10-11H2,1H3,(H,23,27)(H,25,26)/b18-13+
InChIKeyZHHFKGSXODPAIW-QGOAFFKASA-N
XLogP3.75
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 27424261
3-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27424266
3-[2-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418188
3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 43863634
3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863626
2-chloro-N-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200227
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176712
N-[(5E)-5-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200083
3-[2-methoxy-4-[(E)-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418509
3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 27424200
2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421347
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351027

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (CID 27424513) is 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(NC(=O)C3CCCCC3)C2=O)ccc1OCCC(=O)O.
What is the InChIKey of 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?
The InChIKey is ZHHFKGSXODPAIW-QGOAFFKASA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-2-29-17-12-14(8-9-16(17)30-11-10-19(25)26)13-18-21(28)24(22(31)32-18)23-20(27)15-6-4-3-5-7-15/h8-9,12-13,15H,2-7,10-11H2,1H3,(H,23,27)(H,25,26)/b18-13+.
What are the key properties of 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?
3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 478.59 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[3-(cyclohexanecarbonylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 27424513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).