4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid

C18H14F3NO2S — CID 54061464

IUPAC4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid
SMILESCC1=Nc2ccccc2SC(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C18H14F3NO2S/c1-10-15(17(23)24)16(25-14-9-5-4-8-13(14)22-10)11-6-2-3-7-12(11)18(19,20)21/h2-9,15-16H,1H3,(H,23,24)
InChIKeyMAAGBPBQNNYFFB-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.35
Rot. Bonds2

About 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid

4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid (PubChem CID 54061464) has the molecular formula C18H14F3NO2S and a molecular weight of 365.38 g/mol. Its IUPAC name is 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid
PubChem CID54061464
Molecular FormulaC18H14F3NO2S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid
SMILESCC1=Nc2ccccc2SC(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C18H14F3NO2S/c1-10-15(17(23)24)16(25-14-9-5-4-8-13(14)22-10)11-6-2-3-7-12(11)18(19,20)21/h2-9,15-16H,1H3,(H,23,24)
InChIKeyMAAGBPBQNNYFFB-UHFFFAOYSA-N
XLogP5.35
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 3268137
4-(4-Fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 12026693
8-Chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 12026694
6-Chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 44446049
6-Bromo-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 44446050
6-Fluoro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 44446051
8-Fluoro-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 367309
8-Fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 393916
alpha-[[(2-Aminophenyl)-thio]-methyl]-4-(trifluoromethyl)-benzene acetic acid
CID 54486421
4-Phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate
CID 3268136
4-(4-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 4737159
(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7109740

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid (CID 54061464) is 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid is CC1=Nc2ccccc2SC(c2ccccc2C(F)(F)F)C1C(=O)O.
What is the InChIKey of 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid?
The InChIKey is MAAGBPBQNNYFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2S/c1-10-15(17(23)24)16(25-14-9-5-4-8-13(14)22-10)11-6-2-3-7-12(11)18(19,20)21/h2-9,15-16H,1H3,(H,23,24).
What are the key properties of 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid?
4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid has a molecular weight of 365.38 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 54061464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).