ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate

C18H18FN5O3S — CID 42216177

IUPACethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCNC(=O)c2cn(Cc3ccc(F)cc3)nn2)n1
InChIInChI=1S/C18H18FN5O3S/c1-2-27-18(26)15-11-28-16(21-15)7-8-20-17(25)14-10-24(23-22-14)9-12-3-5-13(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3,(H,20,25)
InChIKeySAYOIXMZQPFIBC-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.07
Rot. Bonds8

About ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 42216177) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
PubChem CID42216177
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Nameethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCNC(=O)c2cn(Cc3ccc(F)cc3)nn2)n1
InChIInChI=1S/C18H18FN5O3S/c1-2-27-18(26)15-11-28-16(21-15)7-8-20-17(25)14-10-24(23-22-14)9-12-3-5-13(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3,(H,20,25)
InChIKeySAYOIXMZQPFIBC-UHFFFAOYSA-N
XLogP2.07
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate (CID 42216177) is ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCNC(=O)c2cn(Cc3ccc(F)cc3)nn2)n1.
What is the InChIKey of ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SAYOIXMZQPFIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-2-27-18(26)15-11-28-16(21-15)7-8-20-17(25)14-10-24(23-22-14)9-12-3-5-13(19)6-4-12/h3-6,10-11H,2,7-9H2,1H3,(H,20,25).
What are the key properties of ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42216177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).