(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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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).