methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C13H11BrN2O3S — CID 13160923

IUPACmethyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/c2ccc(Br)cc2)N(C)C1=O
InChIInChI=1S/C13H11BrN2O3S/c1-16-12(18)10(7-11(17)19-2)20-13(16)15-9-5-3-8(14)4-6-9/h3-7H,1-2H3/b10-7-,15-13+
InChIKeyUZYOHADEKMEKLT-LTNMJMHJSA-N
MW355.21 g/mol
LogP2.70
Rot. Bonds2

About methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 13160923) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID13160923
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Namemethyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N/c2ccc(Br)cc2)N(C)C1=O
InChIInChI=1S/C13H11BrN2O3S/c1-16-12(18)10(7-11(17)19-2)20-13(16)15-9-5-3-8(14)4-6-9/h3-7H,1-2H3/b10-7-,15-13+
InChIKeyUZYOHADEKMEKLT-LTNMJMHJSA-N
XLogP2.70
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 13160923) is methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N/c2ccc(Br)cc2)N(C)C1=O.
What is the InChIKey of methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is UZYOHADEKMEKLT-LTNMJMHJSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-16-12(18)10(7-11(17)19-2)20-13(16)15-9-5-3-8(14)4-6-9/h3-7H,1-2H3/b10-7-,15-13+.
What are the key properties of methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 355.21 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 13160923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).