2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid

C16H15NO5S2 — CID 173335761

IUPAC2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid
SMILESCOC(Oc1cccc(C=CC(C)=C2SC(=S)NC2=O)c1)C(=O)O
InChIInChI=1S/C16H15NO5S2/c1-9(12-13(18)17-16(23)24-12)6-7-10-4-3-5-11(8-10)22-15(21-2)14(19)20/h3-8,15H,1-2H3,(H,19,20)(H,17,18,23)
InChIKeyKLXBAEFGEZNWPA-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.56
Rot. Bonds6

About 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid

2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid (PubChem CID 173335761) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid
PubChem CID173335761
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Name2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid
SMILESCOC(Oc1cccc(C=CC(C)=C2SC(=S)NC2=O)c1)C(=O)O
InChIInChI=1S/C16H15NO5S2/c1-9(12-13(18)17-16(23)24-12)6-7-10-4-3-5-11(8-10)22-15(21-2)14(19)20/h3-8,15H,1-2H3,(H,19,20)(H,17,18,23)
InChIKeyKLXBAEFGEZNWPA-UHFFFAOYSA-N
XLogP2.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid (CID 173335761) is 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid is COC(Oc1cccc(C=CC(C)=C2SC(=S)NC2=O)c1)C(=O)O.
What is the InChIKey of 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid?
The InChIKey is KLXBAEFGEZNWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S2/c1-9(12-13(18)17-16(23)24-12)6-7-10-4-3-5-11(8-10)22-15(21-2)14(19)20/h3-8,15H,1-2H3,(H,19,20)(H,17,18,23).
What are the key properties of 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid?
2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid has a molecular weight of 365.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 173335761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).