ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate

C19H15FN4O3S — CID 164571729

IUPACethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C(=O)NC)cc3F)nn12
InChIInChI=1S/C19H15FN4O3S/c1-3-27-18(26)11-5-7-14-15(9-11)28-19-22-16(23-24(14)19)12-6-4-10(8-13(12)20)17(25)21-2/h4-9H,3H2,1-2H3,(H,21,25)
InChIKeyADKYKDNMOOVCNF-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.29
Rot. Bonds4

About ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate

ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate (PubChem CID 164571729) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
PubChem CID164571729
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Nameethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C(=O)NC)cc3F)nn12
InChIInChI=1S/C19H15FN4O3S/c1-3-27-18(26)11-5-7-14-15(9-11)28-19-22-16(23-24(14)19)12-6-4-10(8-13(12)20)17(25)21-2/h4-9H,3H2,1-2H3,(H,21,25)
InChIKeyADKYKDNMOOVCNF-UHFFFAOYSA-N
XLogP3.29
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate (CID 164571729) is ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C(=O)NC)cc3F)nn12.
What is the InChIKey of ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate?
The InChIKey is ADKYKDNMOOVCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c1-3-27-18(26)11-5-7-14-15(9-11)28-19-22-16(23-24(14)19)12-6-4-10(8-13(12)20)17(25)21-2/h4-9H,3H2,1-2H3,(H,21,25).
What are the key properties of ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate?
ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate is sourced from PubChem (CID 164571729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).