ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

C20H14ClFN4O3S — CID 59001518

IUPACethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)c3cccc(Cl)c3)sc12
InChIInChI=1S/C20H14ClFN4O3S/c1-2-29-19(28)15-16-17(26(25-15)14-8-6-13(22)7-9-14)23-20(30-16)24-18(27)11-4-3-5-12(21)10-11/h3-10H,2H2,1H3,(H,23,24,27)
InChIKeyVETUPERIJVLVNK-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.70
Rot. Bonds5

About ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate

ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (PubChem CID 59001518) has the molecular formula C20H14ClFN4O3S and a molecular weight of 444.88 g/mol. Its IUPAC name is ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
PubChem CID59001518
Molecular FormulaC20H14ClFN4O3S
Molecular Weight444.88 g/mol
Exact Mass444.05
IUPAC Nameethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)c3cccc(Cl)c3)sc12
InChIInChI=1S/C20H14ClFN4O3S/c1-2-29-19(28)15-16-17(26(25-15)14-8-6-13(22)7-9-14)23-20(30-16)24-18(27)11-4-3-5-12(21)10-11/h3-10H,2H2,1H3,(H,23,24,27)
InChIKeyVETUPERIJVLVNK-UHFFFAOYSA-N
XLogP4.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate (CID 59001518) is ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(NC(=O)c3cccc(Cl)c3)sc12.
What is the InChIKey of ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
The InChIKey is VETUPERIJVLVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3S/c1-2-29-19(28)15-16-17(26(25-15)14-8-6-13(22)7-9-14)23-20(30-16)24-18(27)11-4-3-5-12(21)10-11/h3-10H,2H2,1H3,(H,23,24,27).
What are the key properties of ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate?
ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate has a molecular weight of 444.88 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-chlorobenzoyl)amino]-1-(4-fluorophenyl)pyrazolo[5,4-d][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 59001518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).