methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate

C19H14BrNO6S — CID 51051123

IUPACmethyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(Br)c1
InChIInChI=1S/C19H14BrNO6S/c1-25-15-7-10(8-16-17(22)21-19(24)28-16)3-5-14(15)27-13-6-4-11(9-12(13)20)18(23)26-2/h3-9H,1-2H3,(H,21,22,24)/b16-8-
InChIKeyVRTYZIVHXJQVBJ-PXNMLYILSA-N
MW464.29 g/mol
LogP4.36
Rot. Bonds5

About methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate

methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate (PubChem CID 51051123) has the molecular formula C19H14BrNO6S and a molecular weight of 464.29 g/mol. Its IUPAC name is methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate
PubChem CID51051123
Molecular FormulaC19H14BrNO6S
Molecular Weight464.29 g/mol
Exact Mass462.97
IUPAC Namemethyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(Br)c1
InChIInChI=1S/C19H14BrNO6S/c1-25-15-7-10(8-16-17(22)21-19(24)28-16)3-5-14(15)27-13-6-4-11(9-12(13)20)18(23)26-2/h3-9H,1-2H3,(H,21,22,24)/b16-8-
InChIKeyVRTYZIVHXJQVBJ-PXNMLYILSA-N
XLogP4.36
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.29
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate (CID 51051123) is methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate?
The InChIKey is VRTYZIVHXJQVBJ-PXNMLYILSA-N. The full InChI is InChI=1S/C19H14BrNO6S/c1-25-15-7-10(8-16-17(22)21-19(24)28-16)3-5-14(15)27-13-6-4-11(9-12(13)20)18(23)26-2/h3-9H,1-2H3,(H,21,22,24)/b16-8-.
What are the key properties of methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate?
methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate has a molecular weight of 464.29 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzoate is sourced from PubChem (CID 51051123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).