1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone

C17H19N5O4S — CID 47084254

IUPAC1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESCOc1ccc(CC/N=C2\SCCN2C(=O)Cn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C17H19N5O4S/c1-26-14-4-2-13(3-5-14)6-8-18-17-21(10-11-27-17)16(23)12-20-9-7-15(19-20)22(24)25/h2-5,7,9H,6,8,10-12H2,1H3/b18-17-
InChIKeyGPEWKMQJDJMUDY-ZCXUNETKSA-N
MW389.44 g/mol
LogP1.97
Rot. Bonds7

About 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone

1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 47084254) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID47084254
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESCOc1ccc(CC/N=C2\SCCN2C(=O)Cn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C17H19N5O4S/c1-26-14-4-2-13(3-5-14)6-8-18-17-21(10-11-27-17)16(23)12-20-9-7-15(19-20)22(24)25/h2-5,7,9H,6,8,10-12H2,1H3/b18-17-
InChIKeyGPEWKMQJDJMUDY-ZCXUNETKSA-N
XLogP1.97
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone (CID 47084254) is 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone is COc1ccc(CC/N=C2\SCCN2C(=O)Cn2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is GPEWKMQJDJMUDY-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-26-14-4-2-13(3-5-14)6-8-18-17-21(10-11-27-17)16(23)12-20-9-7-15(19-20)22(24)25/h2-5,7,9H,6,8,10-12H2,1H3/b18-17-.
What are the key properties of 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone?
1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 389.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methoxyphenyl)ethylimino]-1,3-thiazolidin-3-yl]-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 47084254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).