2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide

C11H10BrN3O3S — CID 2828882

IUPAC2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sccn1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O3S.BrH/c12-11-13(4-5-18-11)7-10(15)8-2-1-3-9(6-8)14(16)17;/h1-6,12H,7H2;1H/b12-11-;
InChIKeyZYUKSHLDNQKTOO-AFEZEDKISA-N
MW344.19 g/mol
LogP2.40
Rot. Bonds4

About 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide

2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide (PubChem CID 2828882) has the molecular formula C11H10BrN3O3S and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
PubChem CID2828882
Molecular FormulaC11H10BrN3O3S
Molecular Weight344.19 g/mol
Exact Mass342.96
IUPAC Name2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sccn1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O3S.BrH/c12-11-13(4-5-18-11)7-10(15)8-2-1-3-9(6-8)14(16)17;/h1-6,12H,7H2;1H/b12-11-;
InChIKeyZYUKSHLDNQKTOO-AFEZEDKISA-N
XLogP2.40
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-N-(3-phenacyl-1,3-thiazol-2-ylidene)benzamide
CID 126211479
2-[5-(2-fluorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(3-nitrophenyl)ethanone
CID 7318504
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
2-(2-imino-1,3-thiazol-3-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 10849242
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80579322
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
CID 80580193
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide
CID 3895466

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide (CID 2828882) is 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide is Br.[H]/N=c1\sccn1CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
The InChIKey is ZYUKSHLDNQKTOO-AFEZEDKISA-N. The full InChI is InChI=1S/C11H9N3O3S.BrH/c12-11-13(4-5-18-11)7-10(15)8-2-1-3-9(6-8)14(16)17;/h1-6,12H,7H2;1H/b12-11-;.
What are the key properties of 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide?
2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide has a molecular weight of 344.19 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 2828882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).