2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

C21H19N3O5S — CID 55483309

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CCc4ccc([N+](=O)[O-])cc43)cs2)cc1OC
InChIInChI=1S/C21H19N3O5S/c1-28-18-6-4-14(9-19(18)29-2)21-22-15(12-30-21)10-20(25)23-8-7-13-3-5-16(24(26)27)11-17(13)23/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyJCRMZEVJYJERPU-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.87
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 55483309) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID55483309
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CCc4ccc([N+](=O)[O-])cc43)cs2)cc1OC
InChIInChI=1S/C21H19N3O5S/c1-28-18-6-4-14(9-19(18)29-2)21-22-15(12-30-21)10-20(25)23-8-7-13-3-5-16(24(26)27)11-17(13)23/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyJCRMZEVJYJERPU-UHFFFAOYSA-N
XLogP3.87
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 37160835
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37159430
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55607817
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 55483874
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 46401344
4-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N,N-diethylpiperazine-1-sulfonamide
CID 41469372
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37161899
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51564093
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55452896

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (CID 55483309) is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is COc1ccc(-c2nc(CC(=O)N3CCc4ccc([N+](=O)[O-])cc43)cs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is JCRMZEVJYJERPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-28-18-6-4-14(9-19(18)29-2)21-22-15(12-30-21)10-20(25)23-8-7-13-3-5-16(24(26)27)11-17(13)23/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 425.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 55483309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).