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

C17H10BrNO4S — CID 130222077

IUPAC[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILESO=C1NC(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)c(Br)c2)S1
InChIInChI=1S/C17H10BrNO4S/c18-12-8-10(9-14-15(20)19-17(22)24-14)6-7-13(12)23-16(21)11-4-2-1-3-5-11/h1-9H,(H,19,20,22)/b14-9-
InChIKeyYZGFIEXJSYJXAP-ZROIWOOFSA-N
MW404.24 g/mol
LogP3.99
Rot. Bonds3

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

[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (PubChem CID 130222077) has the molecular formula C17H10BrNO4S and a molecular weight of 404.24 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
PubChem CID130222077
Molecular FormulaC17H10BrNO4S
Molecular Weight404.24 g/mol
Exact Mass402.95
IUPAC Name[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILESO=C1NC(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)c(Br)c2)S1
InChIInChI=1S/C17H10BrNO4S/c18-12-8-10(9-14-15(20)19-17(22)24-14)6-7-13(12)23-16(21)11-4-2-1-3-5-11/h1-9H,(H,19,20,22)/b14-9-
InChIKeyYZGFIEXJSYJXAP-ZROIWOOFSA-N
XLogP3.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (CID 130222077) is [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is O=C1NC(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)c(Br)c2)S1.
What is the InChIKey of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The InChIKey is YZGFIEXJSYJXAP-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H10BrNO4S/c18-12-8-10(9-14-15(20)19-17(22)24-14)6-7-13(12)23-16(21)11-4-2-1-3-5-11/h1-9H,(H,19,20,22)/b14-9-.
What are the key properties of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate has a molecular weight of 404.24 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 130222077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).