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

C23H17NO4S2 — CID 2294643

IUPAC2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)SC1=S
InChIInChI=1S/C23H17NO4S2/c25-21(26)13-24-22(27)20(30-23(24)29)12-15-8-10-18(11-9-15)28-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-12H,13-14H2,(H,25,26)/b20-12+
InChIKeyKLLVSZKCWUHOGK-UDWIEESQSA-N
MW435.53 g/mol
LogP4.70
Rot. Bonds6

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

2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2294643) has the molecular formula C23H17NO4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2294643
Molecular FormulaC23H17NO4S2
Molecular Weight435.53 g/mol
Exact Mass435.06
IUPAC Name2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)SC1=S
InChIInChI=1S/C23H17NO4S2/c25-21(26)13-24-22(27)20(30-23(24)29)12-15-8-10-18(11-9-15)28-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-12H,13-14H2,(H,25,26)/b20-12+
InChIKeyKLLVSZKCWUHOGK-UDWIEESQSA-N
XLogP4.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2294643) is 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)cc2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is KLLVSZKCWUHOGK-UDWIEESQSA-N. The full InChI is InChI=1S/C23H17NO4S2/c25-21(26)13-24-22(27)20(30-23(24)29)12-15-8-10-18(11-9-15)28-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-12H,13-14H2,(H,25,26)/b20-12+.
What are the key properties of 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 435.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2294643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).