2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C27H23NO5S2 — CID 6479741

IUPAC2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2OCc2ccccc2)cc1
InChIInChI=1S/C27H23NO5S2/c1-18-7-9-20(10-8-18)17-32-22-12-11-21(13-23(22)33-16-19-5-3-2-4-6-19)14-24-26(31)28(15-25(29)30)27(34)35-24/h2-14H,15-17H2,1H3,(H,29,30)/b24-14-
InChIKeyYVQIGHAEGQBJBB-OYKKKHCWSA-N
MW505.62 g/mol
LogP5.44
Rot. Bonds9

About 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479741) has the molecular formula C27H23NO5S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6479741
Molecular FormulaC27H23NO5S2
Molecular Weight505.62 g/mol
Exact Mass505.10
IUPAC Name2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2OCc2ccccc2)cc1
InChIInChI=1S/C27H23NO5S2/c1-18-7-9-20(10-8-18)17-32-22-12-11-21(13-23(22)33-16-19-5-3-2-4-6-19)14-24-26(31)28(15-25(29)30)27(34)35-24/h2-14H,15-17H2,1H3,(H,29,30)/b24-14-
InChIKeyYVQIGHAEGQBJBB-OYKKKHCWSA-N
XLogP5.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479741) is 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2OCc2ccccc2)cc1.
What is the InChIKey of 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is YVQIGHAEGQBJBB-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H23NO5S2/c1-18-7-9-20(10-8-18)17-32-22-12-11-21(13-23(22)33-16-19-5-3-2-4-6-19)14-24-26(31)28(15-25(29)30)27(34)35-24/h2-14H,15-17H2,1H3,(H,29,30)/b24-14-.
What are the key properties of 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 505.62 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).