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

C15H11Cl2NOS — CID 2688

IUPAC7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESO=C1CSC(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H11Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,15H,8H2,(H,18,19)
InChIKeyKQEPIRKXSUIUTH-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.77
Rot. Bonds1

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

7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one (PubChem CID 2688) has the molecular formula C15H11Cl2NOS and a molecular weight of 324.23 g/mol. Its IUPAC name is 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
PubChem CID2688
Molecular FormulaC15H11Cl2NOS
Molecular Weight324.23 g/mol
Exact Mass322.99
IUPAC Name7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESO=C1CSC(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H11Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,15H,8H2,(H,18,19)
InChIKeyKQEPIRKXSUIUTH-UHFFFAOYSA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.77
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-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one (CID 2688) is 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one is O=C1CSC(c2ccccc2Cl)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The InChIKey is KQEPIRKXSUIUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,15H,8H2,(H,18,19).
What are the key properties of 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one has a molecular weight of 324.23 g/mol, XLogP of 4.77, 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-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one is sourced from PubChem (CID 2688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).