ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate

C21H19FN4O2S — CID 164571936

IUPACethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CNC4CC4)cc3F)nn12
InChIInChI=1S/C21H19FN4O2S/c1-2-28-20(27)13-4-8-17-18(10-13)29-21-24-19(25-26(17)21)15-7-3-12(9-16(15)22)11-23-14-5-6-14/h3-4,7-10,14,23H,2,5-6,11H2,1H3
InChIKeyGTDQNZGCFDEBRA-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.18
Rot. Bonds6

About ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate

ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate (PubChem CID 164571936) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
PubChem CID164571936
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Nameethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CNC4CC4)cc3F)nn12
InChIInChI=1S/C21H19FN4O2S/c1-2-28-20(27)13-4-8-17-18(10-13)29-21-24-19(25-26(17)21)15-7-3-12(9-16(15)22)11-23-14-5-6-14/h3-4,7-10,14,23H,2,5-6,11H2,1H3
InChIKeyGTDQNZGCFDEBRA-UHFFFAOYSA-N
XLogP4.18
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate (CID 164571936) is ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CNC4CC4)cc3F)nn12.
What is the InChIKey of ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate?
The InChIKey is GTDQNZGCFDEBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-2-28-20(27)13-4-8-17-18(10-13)29-21-24-19(25-26(17)21)15-7-3-12(9-16(15)22)11-23-14-5-6-14/h3-4,7-10,14,23H,2,5-6,11H2,1H3.
What are the key properties of ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate?
ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate is sourced from PubChem (CID 164571936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).