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

C14H10BrN3O6S — CID 4680793

IUPAC[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc([N+](=O)[O-])cc(Br)c2OC(C)=O)S1
InChIInChI=1S/C14H10BrN3O6S/c1-6(19)16-14-17-13(21)11(25-14)4-8-3-9(18(22)23)5-10(15)12(8)24-7(2)20/h3-5H,1-2H3,(H,16,17,19,21)
InChIKeyDCHLLNTWBSKROG-UHFFFAOYSA-N
MW428.22 g/mol
LogP2.39
Rot. Bonds3

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

[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate (PubChem CID 4680793) has the molecular formula C14H10BrN3O6S and a molecular weight of 428.22 g/mol. Its IUPAC name is [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate
PubChem CID4680793
Molecular FormulaC14H10BrN3O6S
Molecular Weight428.22 g/mol
Exact Mass426.95
IUPAC Name[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc([N+](=O)[O-])cc(Br)c2OC(C)=O)S1
InChIInChI=1S/C14H10BrN3O6S/c1-6(19)16-14-17-13(21)11(25-14)4-8-3-9(18(22)23)5-10(15)12(8)24-7(2)20/h3-5H,1-2H3,(H,16,17,19,21)
InChIKeyDCHLLNTWBSKROG-UHFFFAOYSA-N
XLogP2.39
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate
CID 5453103
[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate
CID 1217417
N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6380740
N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6001454
N-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126030512
(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 2243818
N-[(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6115145
N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126031375
N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126097983
N-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)acetamide
CID 696268
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650
N-[5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1358751

Frequently Asked Questions

What is the IUPAC name of [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate?
The IUPAC name of [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate (CID 4680793) is [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate.
What is the SMILES notation for [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate?
The canonical SMILES for [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate is CC(=O)NC1=NC(=O)C(=Cc2cc([N+](=O)[O-])cc(Br)c2OC(C)=O)S1.
What is the InChIKey of [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate?
The InChIKey is DCHLLNTWBSKROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O6S/c1-6(19)16-14-17-13(21)11(25-14)4-8-3-9(18(22)23)5-10(15)12(8)24-7(2)20/h3-5H,1-2H3,(H,16,17,19,21).
What are the key properties of [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate?
[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate has a molecular weight of 428.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate is sourced from PubChem (CID 4680793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).