2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

C20H15BrFNO6S — CID 5200642

IUPAC2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C20H15BrFNO6S/c1-28-15-7-11(6-13(21)18(15)29-10-17(24)25)8-16-19(26)23(20(27)30-16)9-12-4-2-3-5-14(12)22/h2-8H,9-10H2,1H3,(H,24,25)
InChIKeyURRLUFKJUATMHM-UHFFFAOYSA-N
MW496.31 g/mol
LogP4.30
Rot. Bonds7

About 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 5200642) has the molecular formula C20H15BrFNO6S and a molecular weight of 496.31 g/mol. Its IUPAC name is 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
PubChem CID5200642
Molecular FormulaC20H15BrFNO6S
Molecular Weight496.31 g/mol
Exact Mass494.98
IUPAC Name2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C20H15BrFNO6S/c1-28-15-7-11(6-13(21)18(15)29-10-17(24)25)8-16-19(26)23(20(27)30-16)9-12-4-2-3-5-14(12)22/h2-8H,9-10H2,1H3,(H,24,25)
InChIKeyURRLUFKJUATMHM-UHFFFAOYSA-N
XLogP4.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664306
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664239
3-[(2-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229543
2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126020189
2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126255481
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664376
methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235625
methyl 2-[2-ethoxy-4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 124664242
(5E)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029398
2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 1229534
(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126228986
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4004984

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 5200642) is 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cc(C=C2SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is URRLUFKJUATMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFNO6S/c1-28-15-7-11(6-13(21)18(15)29-10-17(24)25)8-16-19(26)23(20(27)30-16)9-12-4-2-3-5-14(12)22/h2-8H,9-10H2,1H3,(H,24,25).
What are the key properties of 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid?
2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 496.31 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 5200642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).