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

C20H16ClNO5S2 — CID 2203857

IUPAC2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClNO5S2/c1-26-15-7-4-13(8-16(15)27-11-12-2-5-14(21)6-3-12)9-17-19(25)22(10-18(23)24)20(28)29-17/h2-9H,10-11H2,1H3,(H,23,24)/b17-9+
InChIKeyPTZRHJKDNQVHKV-RQZCQDPDSA-N
MW449.94 g/mol
LogP4.21
Rot. Bonds7

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

2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2203857) has the molecular formula C20H16ClNO5S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2203857
Molecular FormulaC20H16ClNO5S2
Molecular Weight449.94 g/mol
Exact Mass449.02
IUPAC Name2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClNO5S2/c1-26-15-7-4-13(8-16(15)27-11-12-2-5-14(21)6-3-12)9-17-19(25)22(10-18(23)24)20(28)29-17/h2-9H,10-11H2,1H3,(H,23,24)/b17-9+
InChIKeyPTZRHJKDNQVHKV-RQZCQDPDSA-N
XLogP4.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.21
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-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2203857) is 2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is PTZRHJKDNQVHKV-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H16ClNO5S2/c1-26-15-7-4-13(8-16(15)27-11-12-2-5-14(21)6-3-12)9-17-19(25)22(10-18(23)24)20(28)29-17/h2-9H,10-11H2,1H3,(H,23,24)/b17-9+.
What are the key properties of 2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 449.94 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2203857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).