3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C17H17NO2S — CID 12878963

IUPAC3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccc(C2Sc3ccccc3NC(=O)C2CO)cc1
InChIInChI=1S/C17H17NO2S/c1-11-6-8-12(9-7-11)16-13(10-19)17(20)18-14-4-2-3-5-15(14)21-16/h2-9,13,16,19H,10H2,1H3,(H,18,20)
InChIKeyFXYJXCZHYLIGOD-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.39
Rot. Bonds2

About 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 12878963) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID12878963
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccc(C2Sc3ccccc3NC(=O)C2CO)cc1
InChIInChI=1S/C17H17NO2S/c1-11-6-8-12(9-7-11)16-13(10-19)17(20)18-14-4-2-3-5-15(14)21-16/h2-9,13,16,19H,10H2,1H3,(H,18,20)
InChIKeyFXYJXCZHYLIGOD-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70494662
(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10828015
(2R,3R)-3-hydroxy-8-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10566075
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 5023549
(2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride
CID 70572876
(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10519273
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid
CID 18968891
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10543362

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 12878963) is 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is Cc1ccc(C2Sc3ccccc3NC(=O)C2CO)cc1.
What is the InChIKey of 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is FXYJXCZHYLIGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11-6-8-12(9-7-11)16-13(10-19)17(20)18-14-4-2-3-5-15(14)21-16/h2-9,13,16,19H,10H2,1H3,(H,18,20).
What are the key properties of 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 299.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 12878963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).