2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C22H20N2O6S2 — CID 27421347

IUPAC2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H20N2O6S2/c1-3-29-17-10-14(6-9-16(17)30-12-19(25)26)11-18-21(28)24(22(31)32-18)23-20(27)15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3,(H,23,27)(H,25,26)/b18-11+
InChIKeyUMYUQNVAHBUEEP-WOJGMQOQSA-N
MW472.54 g/mol
LogP3.40
Rot. Bonds8

About 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 27421347) has the molecular formula C22H20N2O6S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID27421347
Molecular FormulaC22H20N2O6S2
Molecular Weight472.54 g/mol
Exact Mass472.08
IUPAC Name2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H20N2O6S2/c1-3-29-17-10-14(6-9-16(17)30-12-19(25)26)11-18-21(28)24(22(31)32-18)23-20(27)15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3,(H,23,27)(H,25,26)/b18-11+
InChIKeyUMYUQNVAHBUEEP-WOJGMQOQSA-N
XLogP3.40
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.40
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-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27424266
2-[2-ethoxy-4-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421360
2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43863502
N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 19200981
2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 43863275
2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420924
3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 27424261
N-[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 3574480
N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 3538311
N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 29402351
N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 19200982
4-chloro-N-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200608

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 27421347) is 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is UMYUQNVAHBUEEP-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H20N2O6S2/c1-3-29-17-10-14(6-9-16(17)30-12-19(25)26)11-18-21(28)24(22(31)32-18)23-20(27)15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3,(H,23,27)(H,25,26)/b18-11+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 27421347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).