1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone

C18H16ClN3O3S — CID 35754570

IUPAC1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone
SMILESO=C(CN(C1=NCCCS1)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3S/c19-14-4-2-13(3-5-14)17(23)12-21(18-20-10-1-11-26-18)15-6-8-16(9-7-15)22(24)25/h2-9H,1,10-12H2
InChIKeyFZTBMSUJDBROMX-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.43
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone

1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone (PubChem CID 35754570) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone
PubChem CID35754570
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone
SMILESO=C(CN(C1=NCCCS1)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3S/c19-14-4-2-13(3-5-14)17(23)12-21(18-20-10-1-11-26-18)15-6-8-16(9-7-15)22(24)25/h2-9H,1,10-12H2
InChIKeyFZTBMSUJDBROMX-UHFFFAOYSA-N
XLogP4.43
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.43
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'}

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Related Compounds

2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 45135436
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-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide
CID 45136072
2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(4-fluorophenyl)ethanone
CID 4751711
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone
CID 34882951
1-(4-tert-butylphenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]ethanone
CID 4751370
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-fluorophenyl)ethanone
CID 45135393
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-3-methylanilino]-1-(4-ethoxyphenyl)ethanone
CID 4751114
1-(4-chlorophenyl)-1-(4-nitrophenyl)urea
CID 141454389
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone (CID 35754570) is 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone is O=C(CN(C1=NCCCS1)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone?
The InChIKey is FZTBMSUJDBROMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c19-14-4-2-13(3-5-14)17(23)12-21(18-20-10-1-11-26-18)15-6-8-16(9-7-15)22(24)25/h2-9H,1,10-12H2.
What are the key properties of 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone?
1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone has a molecular weight of 389.86 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone is sourced from PubChem (CID 35754570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).