2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C16H14BrNO7S — CID 126074130

IUPAC2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O
InChIInChI=1S/C16H14BrNO7S/c1-8(15(22)24-2)18-14(21)12(26-16(18)23)6-9-3-4-11(10(17)5-9)25-7-13(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)/b12-6+/t8-/m1/s1
InChIKeyRBSQTSXDMMLSEQ-OPYOOOJUSA-N
MW444.26 g/mol
LogP2.51
Rot. Bonds6

About 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126074130) has the molecular formula C16H14BrNO7S and a molecular weight of 444.26 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID126074130
Molecular FormulaC16H14BrNO7S
Molecular Weight444.26 g/mol
Exact Mass442.97
IUPAC Name2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O
InChIInChI=1S/C16H14BrNO7S/c1-8(15(22)24-2)18-14(21)12(26-16(18)23)6-9-3-4-11(10(17)5-9)25-7-13(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)/b12-6+/t8-/m1/s1
InChIKeyRBSQTSXDMMLSEQ-OPYOOOJUSA-N
XLogP2.51
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2939899
methyl (2S)-2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126097680
2-[2-bromo-6-iodo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126074998
2-[2-bromo-6-ethoxy-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126079807
2-[2-bromo-4-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2177902
methyl (2S)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 124674993
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 12064283
methyl (2R)-2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2188434
2-[2,6-diiodo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126078907
methyl (2S)-2-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210168
methyl (2S)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210412
2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid
CID 126024477

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126074130) is 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O.
What is the InChIKey of 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is RBSQTSXDMMLSEQ-OPYOOOJUSA-N. The full InChI is InChI=1S/C16H14BrNO7S/c1-8(15(22)24-2)18-14(21)12(26-16(18)23)6-9-3-4-11(10(17)5-9)25-7-13(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)/b12-6+/t8-/m1/s1.
What are the key properties of 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 444.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126074130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).