(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate

C16H11FNO2S- — CID 7109742

IUPAC(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])[C@@H]1CC(c2ccc(F)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12FNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/p-1/t15-/m0/s1
InChIKeyHYRNGOMMJVNASV-HNNXBMFYSA-M
MW300.33 g/mol
LogP2.56
Rot. Bonds2

About (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate

(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (PubChem CID 7109742) has the molecular formula C16H11FNO2S- and a molecular weight of 300.33 g/mol. Its IUPAC name is (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Name(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
PubChem CID7109742
Molecular FormulaC16H11FNO2S-
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])[C@@H]1CC(c2ccc(F)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12FNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/p-1/t15-/m0/s1
InChIKeyHYRNGOMMJVNASV-HNNXBMFYSA-M
XLogP2.56
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (CID 7109742) is (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is O=C([O-])[C@@H]1CC(c2ccc(F)cc2)=Nc2ccccc2S1.
What is the InChIKey of (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The InChIKey is HYRNGOMMJVNASV-HNNXBMFYSA-M. The full InChI is InChI=1S/C16H12FNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/p-1/t15-/m0/s1.
What are the key properties of (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 7109742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).