2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid

C20H13BrFIN2O6S — CID 126250648

IUPAC2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1I
InChIInChI=1S/C20H13BrFIN2O6S/c21-13-4-10(5-14(23)18(13)31-9-17(27)28)6-15-19(29)25(20(30)32-15)8-16(26)24-12-3-1-2-11(22)7-12/h1-7H,8-9H2,(H,24,26)(H,27,28)/b15-6+
InChIKeyDBAOPBNQKTVNJW-GIDUJCDVSA-N
MW635.21 g/mol
LogP4.33
Rot. Bonds7

About 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid

2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid (PubChem CID 126250648) has the molecular formula C20H13BrFIN2O6S and a molecular weight of 635.21 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid
PubChem CID126250648
Molecular FormulaC20H13BrFIN2O6S
Molecular Weight635.21 g/mol
Exact Mass633.87
IUPAC Name2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1I
InChIInChI=1S/C20H13BrFIN2O6S/c21-13-4-10(5-14(23)18(13)31-9-17(27)28)6-15-19(29)25(20(30)32-15)8-16(26)24-12-3-1-2-11(22)7-12/h1-7H,8-9H2,(H,24,26)(H,27,28)/b15-6+
InChIKeyDBAOPBNQKTVNJW-GIDUJCDVSA-N
XLogP4.33
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.21
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126228421
N-(3-fluorophenyl)-2-[(5E)-5-[(4-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126237785
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126239073
N-(3-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126245927
N-(3-fluorophenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126238216
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126229686
2-[2,6-dibromo-4-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126259378
2-[2-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]acetic acid
CID 126109572
N-(3-fluorophenyl)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126242262
2-[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126234643
2-[(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126228084

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid (CID 126250648) is 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid is O=C(O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1I.
What is the InChIKey of 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid?
The InChIKey is DBAOPBNQKTVNJW-GIDUJCDVSA-N. The full InChI is InChI=1S/C20H13BrFIN2O6S/c21-13-4-10(5-14(23)18(13)31-9-17(27)28)6-15-19(29)25(20(30)32-15)8-16(26)24-12-3-1-2-11(22)7-12/h1-7H,8-9H2,(H,24,26)(H,27,28)/b15-6+.
What are the key properties of 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid?
2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid has a molecular weight of 635.21 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126250648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).