ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate

C16H14Cl2N4O2S — CID 134816881

IUPACethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)n(C)n1
InChIInChI=1S/C16H14Cl2N4O2S/c1-3-24-15(23)12-7-14(22(2)21-12)13-8-25-16(20-13)19-11-5-9(17)4-10(18)6-11/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyJTDVYGYXNYDPSK-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.77
Rot. Bonds5

About ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate

ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate (PubChem CID 134816881) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate
PubChem CID134816881
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC Nameethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)n(C)n1
InChIInChI=1S/C16H14Cl2N4O2S/c1-3-24-15(23)12-7-14(22(2)21-12)13-8-25-16(20-13)19-11-5-9(17)4-10(18)6-11/h4-8H,3H2,1-2H3,(H,19,20)
InChIKeyJTDVYGYXNYDPSK-UHFFFAOYSA-N
XLogP4.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 1-methyl-5-[2-(4-methylanilino)thiazol-4-yl]pyrazole-3-carboxylate
CID 134816851
5-[2-(3,5-Dichloroanilino)thiazol-4-yl]-1-methyl-pyrazole-3-carboxylic acid
CID 134816926
Butyl 1-methyl-5-[2-(4-methylanilino)thiazol-4-yl]pyrazole-3-carboxylate
CID 134816755
Butyl 5-[2-(3,5-dichloroanilino)thiazol-4-yl]-1-methyl-pyrazole-3-carboxylate
CID 134816796
1-(6-chloro-3-pyridazinyl)-5-(thiazol-4-yl)-1H-pyrazole-3-carboxylic acid methyl ester
CID 86616113
2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl 3-chloro-1-methyl-1H-pyrazole-5-carboxylate
CID 1206331
Methyl 5-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate
CID 60242947
methyl 5-(2-amino-1,3-thiazol-4-yl)-1-methyl-1H-pyrazole-3-carboxylate
CID 165688751

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate (CID 134816881) is ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)n(C)n1.
What is the InChIKey of ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate?
The InChIKey is JTDVYGYXNYDPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2S/c1-3-24-15(23)12-7-14(22(2)21-12)13-8-25-16(20-13)19-11-5-9(17)4-10(18)6-11/h4-8H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate has a molecular weight of 397.29 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 134816881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).