5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine

C16H12FNS — CID 143446132

IUPAC5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine
SMILESCC1=CSc2ccccc2C(c2cccc(F)c2)=N1
InChIInChI=1S/C16H12FNS/c1-11-10-19-15-8-3-2-7-14(15)16(18-11)12-5-4-6-13(17)9-12/h2-10H,1H3
InChIKeyMGCYYPPOBKDGHB-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.63
Rot. Bonds1

About 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine

5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine (PubChem CID 143446132) has the molecular formula C16H12FNS and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine
PubChem CID143446132
Molecular FormulaC16H12FNS
Molecular Weight269.34 g/mol
Exact Mass269.07
IUPAC Name5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine
SMILESCC1=CSc2ccccc2C(c2cccc(F)c2)=N1
InChIInChI=1S/C16H12FNS/c1-11-10-19-15-8-3-2-7-14(15)16(18-11)12-5-4-6-13(17)9-12/h2-10H,1H3
InChIKeyMGCYYPPOBKDGHB-UHFFFAOYSA-N
XLogP4.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine?
The IUPAC name of 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine (CID 143446132) is 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine.
What is the SMILES notation for 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine?
The canonical SMILES for 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine is CC1=CSc2ccccc2C(c2cccc(F)c2)=N1.
What is the InChIKey of 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine?
The InChIKey is MGCYYPPOBKDGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNS/c1-11-10-19-15-8-3-2-7-14(15)16(18-11)12-5-4-6-13(17)9-12/h2-10H,1H3.
What are the key properties of 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine?
5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine has a molecular weight of 269.34 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine is sourced from PubChem (CID 143446132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).