[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

C17H11Cl3N4O3S — CID 55818042

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl3N4O3S/c1-8-14(28-16(23-8)15-21-3-2-4-22-15)17(26)27-7-13(25)24-12-6-10(19)9(18)5-11(12)20/h2-6H,7H2,1H3,(H,24,25)
InChIKeyMIEVHSOEFVQTGR-UHFFFAOYSA-N
MW457.73 g/mol
LogP4.66
Rot. Bonds5

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 55818042) has the molecular formula C17H11Cl3N4O3S and a molecular weight of 457.73 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID55818042
Molecular FormulaC17H11Cl3N4O3S
Molecular Weight457.73 g/mol
Exact Mass455.96
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl3N4O3S/c1-8-14(28-16(23-8)15-21-3-2-4-22-15)17(26)27-7-13(25)24-12-6-10(19)9(18)5-11(12)20/h2-6H,7H2,1H3,(H,24,25)
InChIKeyMIEVHSOEFVQTGR-UHFFFAOYSA-N
XLogP4.66
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.73
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate 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-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137175
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837680
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394652
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954887
[2-(2-methoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137272
[2-(3-acetylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137084
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137180
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 27747759
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660048
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469395
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469412
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (CID 55818042) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ncccn2)sc1C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is MIEVHSOEFVQTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N4O3S/c1-8-14(28-16(23-8)15-21-3-2-4-22-15)17(26)27-7-13(25)24-12-6-10(19)9(18)5-11(12)20/h2-6H,7H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 457.73 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55818042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).