7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one

C17H16ClNOS — CID 11109930

IUPAC7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESCc1cccc(C2SCC(=O)Nc3ccc(Cl)cc32)c1C
InChIInChI=1S/C17H16ClNOS/c1-10-4-3-5-13(11(10)2)17-14-8-12(18)6-7-15(14)19-16(20)9-21-17/h3-8,17H,9H2,1-2H3,(H,19,20)
InChIKeyOCADLNWIJBAWFD-UHFFFAOYSA-N
MW317.84 g/mol
LogP4.73
Rot. Bonds1

About 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one

7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one (PubChem CID 11109930) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
PubChem CID11109930
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESCc1cccc(C2SCC(=O)Nc3ccc(Cl)cc32)c1C
InChIInChI=1S/C17H16ClNOS/c1-10-4-3-5-13(11(10)2)17-14-8-12(18)6-7-15(14)19-16(20)9-21-17/h3-8,17H,9H2,1-2H3,(H,19,20)
InChIKeyOCADLNWIJBAWFD-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The IUPAC name of 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one (CID 11109930) is 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one is Cc1cccc(C2SCC(=O)Nc3ccc(Cl)cc32)c1C.
What is the InChIKey of 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The InChIKey is OCADLNWIJBAWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-10-4-3-5-13(11(10)2)17-14-8-12(18)6-7-15(14)19-16(20)9-21-17/h3-8,17H,9H2,1-2H3,(H,19,20).
What are the key properties of 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one has a molecular weight of 317.84 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one is sourced from PubChem (CID 11109930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).