2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

C22H14BrNO4S2 — CID 126348815

About 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126348815) has the molecular formula C22H14BrNO4S2 and a molecular weight of 500.40 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• PubChem CID: 126348815
• Molecular Formula: C22H14BrNO4S2
• Molecular Weight: 500.40 g/mol
• Exact Mass: 498.95
• IUPAC Name: 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc3ccccc23)C1=O
• InChI: InChI=1S/C22H14BrNO4S2/c23-15-8-9-18(28-12-20(25)26)14(10-15)11-19-21(27)24(22(29)30-19)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2,(H,25,26)/b19-11-
• InChIKey: FKOFALFODGYAPX-ODLFYWEKSA-N
• XLogP: 5.47
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (CID 126348815) is 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1/C=C1\SC(=S)N(c2cccc3ccccc23)C1=O.

What is the InChIKey of 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The InChIKey is FKOFALFODGYAPX-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H14BrNO4S2/c23-15-8-9-18(28-12-20(25)26)14(10-15)11-19-21(27)24(22(29)30-19)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2,(H,25,26)/b19-11-.

What are the key properties of 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 500.40 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 126348815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).