ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate

C19H15FN2O2S — CID 15978986

IUPACethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1Cc1nc2ccccc2s1
InChIInChI=1S/C19H15FN2O2S/c1-2-24-19(23)16-10-12-9-13(20)7-8-15(12)22(16)11-18-21-14-5-3-4-6-17(14)25-18/h3-10H,2,11H2,1H3
InChIKeyDENRJEKVJPESBA-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.62
Rot. Bonds4

About ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate

ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate (PubChem CID 15978986) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate
PubChem CID15978986
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Nameethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1Cc1nc2ccccc2s1
InChIInChI=1S/C19H15FN2O2S/c1-2-24-19(23)16-10-12-9-13(20)7-8-15(12)22(16)11-18-21-14-5-3-4-6-17(14)25-18/h3-10H,2,11H2,1H3
InChIKeyDENRJEKVJPESBA-UHFFFAOYSA-N
XLogP4.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate (CID 15978986) is ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate is CCOC(=O)c1cc2cc(F)ccc2n1Cc1nc2ccccc2s1.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate?
The InChIKey is DENRJEKVJPESBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-2-24-19(23)16-10-12-9-13(20)7-8-15(12)22(16)11-18-21-14-5-3-4-6-17(14)25-18/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate?
ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate is sourced from PubChem (CID 15978986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).