7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C16H13Cl2NOS — CID 1479797

IUPAC7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(Cl)cc2N1Cc1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2NOS/c17-12-3-1-2-11(8-12)10-19-14-9-13(18)4-5-15(14)21-7-6-16(19)20/h1-5,8-9H,6-7,10H2
InChIKeyJUFXMFQBXYJNCC-UHFFFAOYSA-N
MW338.26 g/mol
LogP5.02
Rot. Bonds2

About 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 1479797) has the molecular formula C16H13Cl2NOS and a molecular weight of 338.26 g/mol. Its IUPAC name is 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID1479797
Molecular FormulaC16H13Cl2NOS
Molecular Weight338.26 g/mol
Exact Mass337.01
IUPAC Name7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(Cl)cc2N1Cc1cccc(Cl)c1
InChIInChI=1S/C16H13Cl2NOS/c17-12-3-1-2-11(8-12)10-19-14-9-13(18)4-5-15(14)21-7-6-16(19)20/h1-5,8-9H,6-7,10H2
InChIKeyJUFXMFQBXYJNCC-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.26
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 1479797) is 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is O=C1CCSc2ccc(Cl)cc2N1Cc1cccc(Cl)c1.
What is the InChIKey of 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is JUFXMFQBXYJNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NOS/c17-12-3-1-2-11(8-12)10-19-14-9-13(18)4-5-15(14)21-7-6-16(19)20/h1-5,8-9H,6-7,10H2.
What are the key properties of 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 338.26 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(3-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 1479797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).