2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide

C18H17Br2N3O3S — CID 45136072

IUPAC2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCS1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN3O3S.BrH/c19-14-5-7-15(8-6-14)21(18-20-9-2-10-26-18)12-17(23)13-3-1-4-16(11-13)22(24)25;/h1,3-8,11H,2,9-10,12H2;1H
InChIKeyJPUJZEULKQFKMG-UHFFFAOYSA-N
MW515.23 g/mol
LogP5.12
Rot. Bonds5

About 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide

2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide (PubChem CID 45136072) has the molecular formula C18H17Br2N3O3S and a molecular weight of 515.23 g/mol. Its IUPAC name is 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide
PubChem CID45136072
Molecular FormulaC18H17Br2N3O3S
Molecular Weight515.23 g/mol
Exact Mass512.94
IUPAC Name2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCS1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN3O3S.BrH/c19-14-5-7-15(8-6-14)21(18-20-9-2-10-26-18)12-17(23)13-3-1-4-16(11-13)22(24)25;/h1,3-8,11H,2,9-10,12H2;1H
InChIKeyJPUJZEULKQFKMG-UHFFFAOYSA-N
XLogP5.12
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.23
LogP ≤ 55.12
H-Bond Donors ≤ 50
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'}

Analyze 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4750932
1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone
CID 35754570
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 45135436
1-(3-nitrophenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751909
2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4752982
2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-fluorophenyl)ethanone
CID 45135393
2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4751481
2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide
CID 45136118
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide
CID 17259231
1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
CID 4751424
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone
CID 34882951

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide (CID 45136072) is 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide is Br.O=C(CN(C1=NCCCS1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide?
The InChIKey is JPUJZEULKQFKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S.BrH/c19-14-5-7-15(8-6-14)21(18-20-9-2-10-26-18)12-17(23)13-3-1-4-16(11-13)22(24)25;/h1,3-8,11H,2,9-10,12H2;1H.
What are the key properties of 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide?
2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide has a molecular weight of 515.23 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 45136072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).