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

C26H20ClNO5S2 — CID 6479727

IUPAC2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C26H20ClNO5S2/c27-20-9-6-18(7-10-20)16-32-21-11-8-19(12-22(21)33-15-17-4-2-1-3-5-17)13-23-25(31)28(14-24(29)30)26(34)35-23/h1-13H,14-16H2,(H,29,30)/b23-13-
InChIKeyOWSLGYWEPUDVAT-QRVIBDJDSA-N
MW526.04 g/mol
LogP5.78
Rot. Bonds9

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

2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479727) has the molecular formula C26H20ClNO5S2 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6479727
Molecular FormulaC26H20ClNO5S2
Molecular Weight526.04 g/mol
Exact Mass525.05
IUPAC Name2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C26H20ClNO5S2/c27-20-9-6-18(7-10-20)16-32-21-11-8-19(12-22(21)33-15-17-4-2-1-3-5-17)13-23-25(31)28(14-24(29)30)26(34)35-23/h1-13H,14-16H2,(H,29,30)/b23-13-
InChIKeyOWSLGYWEPUDVAT-QRVIBDJDSA-N
XLogP5.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 55.78
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-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479727) is 2-[(5Z)-5-[[4-[(4-chlorophenyl)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-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OWSLGYWEPUDVAT-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H20ClNO5S2/c27-20-9-6-18(7-10-20)16-32-21-11-8-19(12-22(21)33-15-17-4-2-1-3-5-17)13-23-25(31)28(14-24(29)30)26(34)35-23/h1-13H,14-16H2,(H,29,30)/b23-13-.
What are the key properties of 2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 526.04 g/mol, XLogP of 5.78, 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-chlorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).