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

C18H17N3O3S — CID 34882951

IUPAC2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone
SMILESCc1ccccc1N(CC(=O)c1ccc([N+](=O)[O-])cc1)C1=NCCS1
InChIInChI=1S/C18H17N3O3S/c1-13-4-2-3-5-16(13)20(18-19-10-11-25-18)12-17(22)14-6-8-15(9-7-14)21(23)24/h2-9H,10-12H2,1H3
InChIKeyIGTYFGPOONHIPL-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.70
Rot. Bonds5

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

2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone (PubChem CID 34882951) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone
PubChem CID34882951
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone
SMILESCc1ccccc1N(CC(=O)c1ccc([N+](=O)[O-])cc1)C1=NCCS1
InChIInChI=1S/C18H17N3O3S/c1-13-4-2-3-5-16(13)20(18-19-10-11-25-18)12-17(22)14-6-8-15(9-7-14)21(23)24/h2-9H,10-12H2,1H3
InChIKeyIGTYFGPOONHIPL-UHFFFAOYSA-N
XLogP3.70
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.70
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-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone 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-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 45135436
1-(4-chlorophenyl)-2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-nitroanilino]ethanone
CID 35754570
2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-phenylethanone
CID 4751842
N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide
CID 23995211
2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide
CID 45136072
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749
2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-fluorophenyl)ethanone
CID 45135393
2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide
CID 21179437
1-[4-(difluoromethoxy)phenyl]-2-[2-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136171
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-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone (CID 34882951) is 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone is Cc1ccccc1N(CC(=O)c1ccc([N+](=O)[O-])cc1)C1=NCCS1.
What is the InChIKey of 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone?
The InChIKey is IGTYFGPOONHIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-13-4-2-3-5-16(13)20(18-19-10-11-25-18)12-17(22)14-6-8-15(9-7-14)21(23)24/h2-9H,10-12H2,1H3.
What are the key properties of 2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone?
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone has a molecular weight of 355.42 g/mol, XLogP of 3.70, 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)-2-methylanilino]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 34882951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).