[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

C15H14ClN3O6S — CID 24982024

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H14ClN3O6S/c1-9-8-26-15(22)18(9)5-4-14(21)25-7-13(20)17-12-6-10(19(23)24)2-3-11(12)16/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)
InChIKeyOCNRFADCHNUIHZ-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.35
Rot. Bonds7

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (PubChem CID 24982024) has the molecular formula C15H14ClN3O6S and a molecular weight of 399.81 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
PubChem CID24982024
Molecular FormulaC15H14ClN3O6S
Molecular Weight399.81 g/mol
Exact Mass399.03
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H14ClN3O6S/c1-9-8-26-15(22)18(9)5-4-14(21)25-7-13(20)17-12-6-10(19(23)24)2-3-11(12)16/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)
InChIKeyOCNRFADCHNUIHZ-UHFFFAOYSA-N
XLogP2.35
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate 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-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 30250132
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3638167
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 35987746
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442805
N-(2-chloro-5-nitrophenyl)-3-(5-methylpyrazol-1-yl)propanamide
CID 19569884
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 9114369
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55386255

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (CID 24982024) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The InChIKey is OCNRFADCHNUIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O6S/c1-9-8-26-15(22)18(9)5-4-14(21)25-7-13(20)17-12-6-10(19(23)24)2-3-11(12)16/h2-3,6,8H,4-5,7H2,1H3,(H,17,20).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate has a molecular weight of 399.81 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is sourced from PubChem (CID 24982024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).