2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C35H30N2O6S2 — CID 85333209

IUPAC2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=Cc2ccc(OCc3ccccc3)c(OC(C(=O)NCCc3ccccc3)c3ccccc3)c2)SC1=S
InChIInChI=1S/C35H30N2O6S2/c38-31(39)22-37-34(41)30(45-35(37)44)21-26-16-17-28(42-23-25-12-6-2-7-13-25)29(20-26)43-32(27-14-8-3-9-15-27)33(40)36-19-18-24-10-4-1-5-11-24/h1-17,20-21,32H,18-19,22-23H2,(H,36,40)(H,38,39)
InChIKeyOEPMCVBJONVSCS-UHFFFAOYSA-N
MW638.77 g/mol
LogP6.03
Rot. Bonds13

About 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 85333209) has the molecular formula C35H30N2O6S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID85333209
Molecular FormulaC35H30N2O6S2
Molecular Weight638.77 g/mol
Exact Mass638.15
IUPAC Name2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=Cc2ccc(OCc3ccccc3)c(OC(C(=O)NCCc3ccccc3)c3ccccc3)c2)SC1=S
InChIInChI=1S/C35H30N2O6S2/c38-31(39)22-37-34(41)30(45-35(37)44)21-26-16-17-28(42-23-25-12-6-2-7-13-25)29(20-26)43-32(27-14-8-3-9-15-27)33(40)36-19-18-24-10-4-1-5-11-24/h1-17,20-21,32H,18-19,22-23H2,(H,36,40)(H,38,39)
InChIKeyOEPMCVBJONVSCS-UHFFFAOYSA-N
XLogP6.03
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 56.03
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

2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6479777
2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6479733
2-[(5Z)-4-oxo-5-[[4-phenylmethoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6479734
2-[(5E)-5-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18532717
2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2902925
2-[5-[[4-[(2,4-difluorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3010550
2-[4-oxo-5-[[4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 173163198
(5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89363373
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273066
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2264476
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2266782

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 85333209) is 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)C(=Cc2ccc(OCc3ccccc3)c(OC(C(=O)NCCc3ccccc3)c3ccccc3)c2)SC1=S.
What is the InChIKey of 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OEPMCVBJONVSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O6S2/c38-31(39)22-37-34(41)30(45-35(37)44)21-26-16-17-28(42-23-25-12-6-2-7-13-25)29(20-26)43-32(27-14-8-3-9-15-27)33(40)36-19-18-24-10-4-1-5-11-24/h1-17,20-21,32H,18-19,22-23H2,(H,36,40)(H,38,39).
What are the key properties of 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 638.77 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-[[3-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethoxy]-4-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 85333209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).