2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine

C16H16F2N2S — CID 19090449

IUPAC2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine
SMILESC=CCN1CCCCc2nc(-c3c(F)cccc3F)sc21
InChIInChI=1S/C16H16F2N2S/c1-2-9-20-10-4-3-8-13-16(20)21-15(19-13)14-11(17)6-5-7-12(14)18/h2,5-7H,1,3-4,8-10H2
InChIKeyDLXVSCXVUKREGQ-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.42
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine

2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine (PubChem CID 19090449) has the molecular formula C16H16F2N2S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine
PubChem CID19090449
Molecular FormulaC16H16F2N2S
Molecular Weight306.38 g/mol
Exact Mass306.10
IUPAC Name2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine
SMILESC=CCN1CCCCc2nc(-c3c(F)cccc3F)sc21
InChIInChI=1S/C16H16F2N2S/c1-2-9-20-10-4-3-8-13-16(20)21-15(19-13)14-11(17)6-5-7-12(14)18/h2,5-7H,1,3-4,8-10H2
InChIKeyDLXVSCXVUKREGQ-UHFFFAOYSA-N
XLogP4.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine?
The IUPAC name of 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine (CID 19090449) is 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine is C=CCN1CCCCc2nc(-c3c(F)cccc3F)sc21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine?
The InChIKey is DLXVSCXVUKREGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S/c1-2-9-20-10-4-3-8-13-16(20)21-15(19-13)14-11(17)6-5-7-12(14)18/h2,5-7H,1,3-4,8-10H2.
What are the key properties of 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine?
2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine has a molecular weight of 306.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-prop-2-enyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine is sourced from PubChem (CID 19090449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).