7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C10H9Cl2NOS — CID 105356148

IUPAC7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2cc(Cl)c(Cl)cc2NC1=O
InChIInChI=1S/C10H9Cl2NOS/c1-5-4-15-9-3-7(12)6(11)2-8(9)13-10(5)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyZLEPXRFQTPXNLN-UHFFFAOYSA-N
MW262.16 g/mol
LogP3.67
Rot. Bonds

About 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 105356148) has the molecular formula C10H9Cl2NOS and a molecular weight of 262.16 g/mol. Its IUPAC name is 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID105356148
Molecular FormulaC10H9Cl2NOS
Molecular Weight262.16 g/mol
Exact Mass260.98
IUPAC Name7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2cc(Cl)c(Cl)cc2NC1=O
InChIInChI=1S/C10H9Cl2NOS/c1-5-4-15-9-3-7(12)6(11)2-8(9)13-10(5)14/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyZLEPXRFQTPXNLN-UHFFFAOYSA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 105356148) is 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CSc2cc(Cl)c(Cl)cc2NC1=O.
What is the InChIKey of 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is ZLEPXRFQTPXNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NOS/c1-5-4-15-9-3-7(12)6(11)2-8(9)13-10(5)14/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 262.16 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 105356148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).