ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate

C19H14F3N3O2S — CID 10173050

IUPACethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccnc21
InChIInChI=1S/C19H14F3N3O2S/c1-2-27-15(26)9-25-8-10(11-4-3-5-23-19(11)25)6-14-24-17-16(22)12(20)7-13(21)18(17)28-14/h3-5,7-8H,2,6,9H2,1H3
InChIKeyCSMQAPDDWMJUSS-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.22
Rot. Bonds5

About ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate

ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate (PubChem CID 10173050) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate
PubChem CID10173050
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Nameethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccnc21
InChIInChI=1S/C19H14F3N3O2S/c1-2-27-15(26)9-25-8-10(11-4-3-5-23-19(11)25)6-14-24-17-16(22)12(20)7-13(21)18(17)28-14/h3-5,7-8H,2,6,9H2,1H3
InChIKeyCSMQAPDDWMJUSS-UHFFFAOYSA-N
XLogP4.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate (CID 10173050) is ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate is CCOC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccnc21.
What is the InChIKey of ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate?
The InChIKey is CSMQAPDDWMJUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c1-2-27-15(26)9-25-8-10(11-4-3-5-23-19(11)25)6-14-24-17-16(22)12(20)7-13(21)18(17)28-14/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate?
ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate has a molecular weight of 405.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate is sourced from PubChem (CID 10173050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).