7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one

C10H10BrNO2S — CID 105357212

IUPAC7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
SMILESCC1CS(=O)c2ccc(Br)cc2NC1=O
InChIInChI=1S/C10H10BrNO2S/c1-6-5-15(14)9-3-2-7(11)4-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyAZFMCTAHFRPCKK-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.14
Rot. Bonds

About 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one

7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one (PubChem CID 105357212) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
PubChem CID105357212
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
SMILESCC1CS(=O)c2ccc(Br)cc2NC1=O
InChIInChI=1S/C10H10BrNO2S/c1-6-5-15(14)9-3-2-7(11)4-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyAZFMCTAHFRPCKK-UHFFFAOYSA-N
XLogP2.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
The IUPAC name of 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one (CID 105357212) is 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one.
What is the SMILES notation for 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
The canonical SMILES for 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one is CC1CS(=O)c2ccc(Br)cc2NC1=O.
What is the InChIKey of 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
The InChIKey is AZFMCTAHFRPCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c1-6-5-15(14)9-3-2-7(11)4-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13).
What are the key properties of 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one has a molecular weight of 288.17 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one is sourced from PubChem (CID 105357212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).