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

C14H12ClN3O6S — CID 24982025

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H12ClN3O6S/c1-8-7-25-14(21)17(8)5-13(20)24-6-12(19)16-11-4-9(18(22)23)2-3-10(11)15/h2-4,7H,5-6H2,1H3,(H,16,19)
InChIKeyVPZWQHHBIUJJOV-UHFFFAOYSA-N
MW385.79 g/mol
LogP1.96
Rot. Bonds6

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

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 24982025) has the molecular formula C14H12ClN3O6S and a molecular weight of 385.79 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID24982025
Molecular FormulaC14H12ClN3O6S
Molecular Weight385.79 g/mol
Exact Mass385.01
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H12ClN3O6S/c1-8-7-25-14(21)17(8)5-13(20)24-6-12(19)16-11-4-9(18(22)23)2-3-10(11)15/h2-4,7H,5-6H2,1H3,(H,16,19)
InChIKeyVPZWQHHBIUJJOV-UHFFFAOYSA-N
XLogP1.96
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 51.96
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'}

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Related Compounds

[2-(2-Chloro-5-nitroanilino)-2-oxoethyl] propanoate
CID 2357144
N-(2-chloro-5-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2082921
[2-(5-Chloro-2-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24687325
[2-(5-Chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24980796
[2-(2-Chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24982024
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 8776702
[2-(2-Chloro-5-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 2642069
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 6086934
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24687632
[2-(4-Chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 3956856
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632016
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783679

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (CID 24982025) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is VPZWQHHBIUJJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O6S/c1-8-7-25-14(21)17(8)5-13(20)24-6-12(19)16-11-4-9(18(22)23)2-3-10(11)15/h2-4,7H,5-6H2,1H3,(H,16,19).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 385.79 g/mol, XLogP of 1.96, 6 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] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 24982025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).