ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate

C14H12ClN3O2S — CID 107810495

IUPACethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-3-20-14(19)12-8(2)18-21-13(12)17-11-5-4-9(7-16)6-10(11)15/h4-6,17H,3H2,1-2H3
InChIKeyHTQHPFRUIOLUHN-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.90
Rot. Bonds4

About ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate

ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 107810495) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID107810495
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Nameethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H12ClN3O2S/c1-3-20-14(19)12-8(2)18-21-13(12)17-11-5-4-9(7-16)6-10(11)15/h4-6,17H,3H2,1-2H3
InChIKeyHTQHPFRUIOLUHN-UHFFFAOYSA-N
XLogP3.90
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107810494
ethyl 3-methyl-5-(2,4,5-trichloroanilino)-1,2-thiazole-4-carboxylate
CID 79370989
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376080
1-[5-(2,4-dichloroanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79376164
ethyl 5-(3-fluoro-2-methylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79364095
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573
ethyl 5-(3-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375649
2-(4-cyanophenoxy)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528018
5-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 114003637
5-(2,4-dichloroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376487
ethyl 5-(4-fluoro-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 114841042
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate (CID 107810495) is ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1Nc1ccc(C#N)cc1Cl.
What is the InChIKey of ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is HTQHPFRUIOLUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-3-20-14(19)12-8(2)18-21-13(12)17-11-5-4-9(7-16)6-10(11)15/h4-6,17H,3H2,1-2H3.
What are the key properties of ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate?
ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 321.79 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 107810495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).