methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate

C13H12Cl2N2O2S — CID 80571687

IUPACmethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H12Cl2N2O2S/c1-19-12(18)11-7-17-13(20-11)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChIKeyJENFCKGUQDJYCU-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.89
Rot. Bonds5

About methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate

methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 80571687) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID80571687
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Namemethyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H12Cl2N2O2S/c1-19-12(18)11-7-17-13(20-11)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChIKeyJENFCKGUQDJYCU-UHFFFAOYSA-N
XLogP3.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylic acid
CID 80571729
methyl 2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571434
methyl 2-(5-chloro-2-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 80572347
methyl 2-(octylamino)-1,3-thiazole-5-carboxylate
CID 113336783
methyl 2-[(4-chlorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103549
5-[2-(2,4-dichlorophenyl)ethylamino]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 109183900
5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64625293
methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
CID 80571028
methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 106241505
methyl 2-(2-chloro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 107638510
5-[2-(2,4-dichlorophenyl)ethylamino]-N-propan-2-ylpyrazine-2-carboxamide
CID 109271241
4-[2-(2,4-dichlorophenyl)ethylamino]-N-propan-2-ylpyridine-2-carboxamide
CID 109201372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate (CID 80571687) is methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCCc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is JENFCKGUQDJYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-19-12(18)11-7-17-13(20-11)16-5-4-8-2-3-9(14)6-10(8)15/h2-3,6-7H,4-5H2,1H3,(H,16,17).
What are the key properties of methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 331.22 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).