2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C22H18N2O6S2 — CID 12002465

IUPAC2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(Oc3ccc(CC4COC(=O)N4)cc3)cc2)SC1=S
InChIInChI=1S/C22H18N2O6S2/c25-19(26)11-24-20(27)18(32-22(24)31)10-14-3-7-17(8-4-14)30-16-5-1-13(2-6-16)9-15-12-29-21(28)23-15/h1-8,10,15H,9,11-12H2,(H,23,28)(H,25,26)/b18-10+
InChIKeyJPKDERQQDBLFHS-VCHYOVAHSA-N
MW470.53 g/mol
LogP3.42
Rot. Bonds7

About 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 12002465) has the molecular formula C22H18N2O6S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID12002465
Molecular FormulaC22H18N2O6S2
Molecular Weight470.53 g/mol
Exact Mass470.06
IUPAC Name2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(Oc3ccc(CC4COC(=O)N4)cc3)cc2)SC1=S
InChIInChI=1S/C22H18N2O6S2/c25-19(26)11-24-20(27)18(32-22(24)31)10-14-3-7-17(8-4-14)30-16-5-1-13(2-6-16)9-15-12-29-21(28)23-15/h1-8,10,15H,9,11-12H2,(H,23,28)(H,25,26)/b18-10+
InChIKeyJPKDERQQDBLFHS-VCHYOVAHSA-N
XLogP3.42
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.42
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-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 73175114
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5E)-5-[[3-chloro-4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 12002431
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
(5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90272375
2-[(5Z)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2246920
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
(5Z)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350093
2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71816436
2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139939343

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 12002465) is 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2ccc(Oc3ccc(CC4COC(=O)N4)cc3)cc2)SC1=S.
What is the InChIKey of 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JPKDERQQDBLFHS-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H18N2O6S2/c25-19(26)11-24-20(27)18(32-22(24)31)10-14-3-7-17(8-4-14)30-16-5-1-13(2-6-16)9-15-12-29-21(28)23-15/h1-8,10,15H,9,11-12H2,(H,23,28)(H,25,26)/b18-10+.
What are the key properties of 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 470.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-5-[[4-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 12002465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).