(5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione

C15H10ClF3N2OS — CID 143456096

IUPAC(5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione
SMILESFC(F)(F)c1ncccc1[C@H]1OCC(=S)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H10ClF3N2OS/c16-8-3-4-11-10(6-8)13(22-7-12(23)21-11)9-2-1-5-20-14(9)15(17,18)19/h1-6,13H,7H2,(H,21,23)/t13-/m1/s1
InChIKeyVMRNZNXSTDJDDC-CYBMUJFWSA-N
MW358.77 g/mol
LogP4.61
Rot. Bonds1

About (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione

(5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione (PubChem CID 143456096) has the molecular formula C15H10ClF3N2OS and a molecular weight of 358.77 g/mol. Its IUPAC name is (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione.

Molecular Properties

Compound Name(5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione
PubChem CID143456096
Molecular FormulaC15H10ClF3N2OS
Molecular Weight358.77 g/mol
Exact Mass358.02
IUPAC Name(5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione
SMILESFC(F)(F)c1ncccc1[C@H]1OCC(=S)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H10ClF3N2OS/c16-8-3-4-11-10(6-8)13(22-7-12(23)21-11)9-2-1-5-20-14(9)15(17,18)19/h1-6,13H,7H2,(H,21,23)/t13-/m1/s1
InChIKeyVMRNZNXSTDJDDC-CYBMUJFWSA-N
XLogP4.61
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.77
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387402
7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013706
7-Chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013713
4-Chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline
CID 23403738
(2-Amino-5-chlorophenyl)[2-(trifluoromethyl)pyridin-3-yl]methanol
CID 57778171
Ethyl {trans-7-chloro-2-thioxo-5-[2-(trifluoromethyl)pyridin-3-yl]-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl}acetate
CID 57778779
7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
CID 59947992
7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 66923378
7-chloro-5-ethenyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one;pyridine
CID 66923381
(5S)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70225313
(5R)-7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70225559
(5S)-7-chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70225584

Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione?
The IUPAC name of (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione (CID 143456096) is (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione.
What is the SMILES notation for (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione?
The canonical SMILES for (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione is FC(F)(F)c1ncccc1[C@H]1OCC(=S)Nc2ccc(Cl)cc21.
What is the InChIKey of (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione?
The InChIKey is VMRNZNXSTDJDDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H10ClF3N2OS/c16-8-3-4-11-10(6-8)13(22-7-12(23)21-11)9-2-1-5-20-14(9)15(17,18)19/h1-6,13H,7H2,(H,21,23)/t13-/m1/s1.
What are the key properties of (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione?
(5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione has a molecular weight of 358.77 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione is sourced from PubChem (CID 143456096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).