N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

C16H21N3O6S — CID 18120256

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESCOc1cc(CCNC(=O)CCN2CCSC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21N3O6S/c1-24-13-9-11(12(19(22)23)10-14(13)25-2)3-5-17-15(20)4-6-18-7-8-26-16(18)21/h9-10H,3-8H2,1-2H3,(H,17,20)
InChIKeyGMXBCFIUMRZOHS-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.83
Rot. Bonds9

About N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (PubChem CID 18120256) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
PubChem CID18120256
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESCOc1cc(CCNC(=O)CCN2CCSC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21N3O6S/c1-24-13-9-11(12(19(22)23)10-14(13)25-2)3-5-17-15(20)4-6-18-7-8-26-16(18)21/h9-10H,3-8H2,1-2H3,(H,17,20)
InChIKeyGMXBCFIUMRZOHS-UHFFFAOYSA-N
XLogP1.83
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120608355
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
3-(2-oxo-1,3-thiazolidin-3-yl)-N-propylpropanamide
CID 60682333
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 17440543
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 24643621
N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 47120394
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46679770

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (CID 18120256) is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is COc1cc(CCNC(=O)CCN2CCSC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The InChIKey is GMXBCFIUMRZOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-24-13-9-11(12(19(22)23)10-14(13)25-2)3-5-17-15(20)4-6-18-7-8-26-16(18)21/h9-10H,3-8H2,1-2H3,(H,17,20).
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide has a molecular weight of 383.43 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is sourced from PubChem (CID 18120256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).