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

C17H16ClNOS — CID 1479778

IUPAC7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCc1ccc(CN2C(=O)CCSc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H16ClNOS/c1-12-2-4-13(5-3-12)11-19-15-10-14(18)6-7-16(15)21-9-8-17(19)20/h2-7,10H,8-9,11H2,1H3
InChIKeyFPLBRXAWDYUOGG-UHFFFAOYSA-N
MW317.84 g/mol
LogP4.68
Rot. Bonds2

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

7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 1479778) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is 7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID1479778
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCc1ccc(CN2C(=O)CCSc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H16ClNOS/c1-12-2-4-13(5-3-12)11-19-15-10-14(18)6-7-16(15)21-9-8-17(19)20/h2-7,10H,8-9,11H2,1H3
InChIKeyFPLBRXAWDYUOGG-UHFFFAOYSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 1479778) is 7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc32)cc1.
What is the InChIKey of 7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is FPLBRXAWDYUOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-12-2-4-13(5-3-12)11-19-15-10-14(18)6-7-16(15)21-9-8-17(19)20/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 317.84 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 1479778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).