1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone

C15H15ClN2O2S — CID 71860860

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CCCSc3ccc(Cl)cc32)no1
InChIInChI=1S/C15H15ClN2O2S/c1-10-7-12(17-20-10)9-15(19)18-5-2-6-21-14-4-3-11(16)8-13(14)18/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyCZEOWJVEIZUSFE-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.71
Rot. Bonds2

About 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone

1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone (PubChem CID 71860860) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
PubChem CID71860860
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2CCCSc3ccc(Cl)cc32)no1
InChIInChI=1S/C15H15ClN2O2S/c1-10-7-12(17-20-10)9-15(19)18-5-2-6-21-14-4-3-11(16)8-13(14)18/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyCZEOWJVEIZUSFE-UHFFFAOYSA-N
XLogP3.71
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone (CID 71860860) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone is Cc1cc(CC(=O)N2CCCSc3ccc(Cl)cc32)no1.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
The InChIKey is CZEOWJVEIZUSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-10-7-12(17-20-10)9-15(19)18-5-2-6-21-14-4-3-11(16)8-13(14)18/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone has a molecular weight of 322.82 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 71860860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).