1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone

C15H12BrF3N2OS — CID 86621191

IUPAC1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2nc(-c3ccc(Br)cc3)sc2CC1)C(F)(F)F
InChIInChI=1S/C15H12BrF3N2OS/c16-10-3-1-9(2-4-10)13-20-11-5-7-21(8-6-12(11)23-13)14(22)15(17,18)19/h1-4H,5-8H2
InChIKeyMSGNPERVJMAARG-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.06
Rot. Bonds1

About 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone

1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone (PubChem CID 86621191) has the molecular formula C15H12BrF3N2OS and a molecular weight of 405.24 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone
PubChem CID86621191
Molecular FormulaC15H12BrF3N2OS
Molecular Weight405.24 g/mol
Exact Mass403.98
IUPAC Name1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2nc(-c3ccc(Br)cc3)sc2CC1)C(F)(F)F
InChIInChI=1S/C15H12BrF3N2OS/c16-10-3-1-9(2-4-10)13-20-11-5-7-21(8-6-12(11)23-13)14(22)15(17,18)19/h1-4H,5-8H2
InChIKeyMSGNPERVJMAARG-UHFFFAOYSA-N
XLogP4.06
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone (CID 86621191) is 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2nc(-c3ccc(Br)cc3)sc2CC1)C(F)(F)F.
What is the InChIKey of 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone?
The InChIKey is MSGNPERVJMAARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2OS/c16-10-3-1-9(2-4-10)13-20-11-5-7-21(8-6-12(11)23-13)14(22)15(17,18)19/h1-4H,5-8H2.
What are the key properties of 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone?
1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone has a molecular weight of 405.24 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86621191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).