2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone

C17H15N3O3S — CID 45135436

IUPAC2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
SMILESO=C(CN(C1=NCCS1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O3S/c21-16(13-6-8-15(9-7-13)20(22)23)12-19(17-18-10-11-24-17)14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyMWXJYMWRWJABCT-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.39
Rot. Bonds5

About 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone

2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone (PubChem CID 45135436) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
PubChem CID45135436
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
SMILESO=C(CN(C1=NCCS1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O3S/c21-16(13-6-8-15(9-7-13)20(22)23)12-19(17-18-10-11-24-17)14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyMWXJYMWRWJABCT-UHFFFAOYSA-N
XLogP3.39
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.39
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)-2-methylanilino]-1-(4-nitrophenyl)ethanone
CID 34882951
1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone
CID 35754570
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-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-fluorophenyl)ethanone
CID 45135393
1-(3-nitrophenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751909
2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide
CID 21179437
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749
1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135874
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 4302593
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone (CID 45135436) is 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone is O=C(CN(C1=NCCS1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone?
The InChIKey is MWXJYMWRWJABCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-16(13-6-8-15(9-7-13)20(22)23)12-19(17-18-10-11-24-17)14-4-2-1-3-5-14/h1-9H,10-12H2.
What are the key properties of 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone?
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone has a molecular weight of 341.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 45135436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).