[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate

C12H7Cl2N3O5S — CID 23847407

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H7Cl2N3O5S/c13-7-2-1-6(3-8(7)14)11(19)22-5-9(18)16-12-15-4-10(23-12)17(20)21/h1-4H,5H2,(H,15,16,18)
InChIKeyYIPRVIMJQJBIPV-UHFFFAOYSA-N
MW376.18 g/mol
LogP3.15
Rot. Bonds5

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate (PubChem CID 23847407) has the molecular formula C12H7Cl2N3O5S and a molecular weight of 376.18 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
PubChem CID23847407
Molecular FormulaC12H7Cl2N3O5S
Molecular Weight376.18 g/mol
Exact Mass374.95
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H7Cl2N3O5S/c13-7-2-1-6(3-8(7)14)11(19)22-5-9(18)16-12-15-4-10(23-12)17(20)21/h1-4H,5H2,(H,15,16,18)
InChIKeyYIPRVIMJQJBIPV-UHFFFAOYSA-N
XLogP3.15
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 53.15
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'}

Analyze [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate 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-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 23738805
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 23883710
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 23852805
2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3619772
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23742087
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25036705
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23769984
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880779
4-bromo-3-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 81307785
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate (CID 23847407) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(Cl)c1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate?
The InChIKey is YIPRVIMJQJBIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O5S/c13-7-2-1-6(3-8(7)14)11(19)22-5-9(18)16-12-15-4-10(23-12)17(20)21/h1-4H,5H2,(H,15,16,18).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate has a molecular weight of 376.18 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 23847407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).