[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate

C14H10BrIN2O4S — CID 1208967

IUPAC[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc(Br)cc(I)c2OC(C)=O)S1
InChIInChI=1S/C14H10BrIN2O4S/c1-6(19)17-14-18-13(21)11(23-14)4-8-3-9(15)5-10(16)12(8)22-7(2)20/h3-5H,1-2H3,(H,17,18,19,21)
InChIKeyGRCKZTIDDZHSIN-UHFFFAOYSA-N
MW509.12 g/mol
LogP3.09
Rot. Bonds2

About [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate

[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate (PubChem CID 1208967) has the molecular formula C14H10BrIN2O4S and a molecular weight of 509.12 g/mol. Its IUPAC name is [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate.

Molecular Properties

Compound Name[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate
PubChem CID1208967
Molecular FormulaC14H10BrIN2O4S
Molecular Weight509.12 g/mol
Exact Mass507.86
IUPAC Name[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc(Br)cc(I)c2OC(C)=O)S1
InChIInChI=1S/C14H10BrIN2O4S/c1-6(19)17-14-18-13(21)11(23-14)4-8-3-9(15)5-10(16)12(8)22-7(2)20/h3-5H,1-2H3,(H,17,18,19,21)
InChIKeyGRCKZTIDDZHSIN-UHFFFAOYSA-N
XLogP3.09
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.12
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate?
The IUPAC name of [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate (CID 1208967) is [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate.
What is the SMILES notation for [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate?
The canonical SMILES for [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate is CC(=O)NC1=NC(=O)C(=Cc2cc(Br)cc(I)c2OC(C)=O)S1.
What is the InChIKey of [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate?
The InChIKey is GRCKZTIDDZHSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIN2O4S/c1-6(19)17-14-18-13(21)11(23-14)4-8-3-9(15)5-10(16)12(8)22-7(2)20/h3-5H,1-2H3,(H,17,18,19,21).
What are the key properties of [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate?
[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate has a molecular weight of 509.12 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate is sourced from PubChem (CID 1208967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).