5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C16H15NO3S — CID 6623563

IUPAC5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESO=C1CCS(=O)(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-16-10-11-21(19,20)15-9-5-4-8-14(15)17(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyKZMADMSHNBBULT-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.40
Rot. Bonds2

About 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 6623563) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID6623563
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESO=C1CCS(=O)(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-16-10-11-21(19,20)15-9-5-4-8-14(15)17(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyKZMADMSHNBBULT-UHFFFAOYSA-N
XLogP2.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 6623563) is 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is O=C1CCS(=O)(=O)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is KZMADMSHNBBULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-16-10-11-21(19,20)15-9-5-4-8-14(15)17(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2.
What are the key properties of 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 301.37 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 6623563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).