ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate

C34H27ClN4O2S — CID 73346179

IUPACethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1sc(N(Cc2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C34H27ClN4O2S/c1-2-41-33(40)29-23-39(28-20-18-26(35)19-21-28)37-31(29)32-30(25-14-8-4-9-15-25)36-34(42-32)38(27-16-10-5-11-17-27)22-24-12-6-3-7-13-24/h3-21,23H,2,22H2,1H3
InChIKeyAQCGEXKQHNJENZ-UHFFFAOYSA-N
MW591.14 g/mol
LogP8.83
Rot. Bonds9

About ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate

ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate (PubChem CID 73346179) has the molecular formula C34H27ClN4O2S and a molecular weight of 591.14 g/mol. Its IUPAC name is ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate
PubChem CID73346179
Molecular FormulaC34H27ClN4O2S
Molecular Weight591.14 g/mol
Exact Mass590.15
IUPAC Nameethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1sc(N(Cc2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C34H27ClN4O2S/c1-2-41-33(40)29-23-39(28-20-18-26(35)19-21-28)37-31(29)32-30(25-14-8-4-9-15-25)36-34(42-32)38(27-16-10-5-11-17-27)22-24-12-6-3-7-13-24/h3-21,23H,2,22H2,1H3
InChIKeyAQCGEXKQHNJENZ-UHFFFAOYSA-N
XLogP8.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.14
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate (CID 73346179) is ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1sc(N(Cc2ccccc2)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate?
The InChIKey is AQCGEXKQHNJENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN4O2S/c1-2-41-33(40)29-23-39(28-20-18-26(35)19-21-28)37-31(29)32-30(25-14-8-4-9-15-25)36-34(42-32)38(27-16-10-5-11-17-27)22-24-12-6-3-7-13-24/h3-21,23H,2,22H2,1H3.
What are the key properties of ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate?
ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate has a molecular weight of 591.14 g/mol, XLogP of 8.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(N-benzylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-(4-chlorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 73346179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).