2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one

C24H16ClN3O2S — CID 53095577

IUPAC2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one
SMILESO=C1c2ccccc2Sc2cc(-c3noc(-c4ccccc4Cl)n3)ccc2N1C1CC1
InChIInChI=1S/C24H16ClN3O2S/c25-18-7-3-1-5-16(18)23-26-22(27-30-23)14-9-12-19-21(13-14)31-20-8-4-2-6-17(20)24(29)28(19)15-10-11-15/h1-9,12-13,15H,10-11H2
InChIKeyKQVCQASYIVTUKO-UHFFFAOYSA-N
MW445.93 g/mol
LogP6.33
Rot. Bonds3

About 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one

2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095577) has the molecular formula C24H16ClN3O2S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095577
Molecular FormulaC24H16ClN3O2S
Molecular Weight445.93 g/mol
Exact Mass445.07
IUPAC Name2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one
SMILESO=C1c2ccccc2Sc2cc(-c3noc(-c4ccccc4Cl)n3)ccc2N1C1CC1
InChIInChI=1S/C24H16ClN3O2S/c25-18-7-3-1-5-16(18)23-26-22(27-30-23)14-9-12-19-21(13-14)31-20-8-4-2-6-17(20)24(29)28(19)15-10-11-15/h1-9,12-13,15H,10-11H2
InChIKeyKQVCQASYIVTUKO-UHFFFAOYSA-N
XLogP6.33
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one (CID 53095577) is 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one is O=C1c2ccccc2Sc2cc(-c3noc(-c4ccccc4Cl)n3)ccc2N1C1CC1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is KQVCQASYIVTUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O2S/c25-18-7-3-1-5-16(18)23-26-22(27-30-23)14-9-12-19-21(13-14)31-20-8-4-2-6-17(20)24(29)28(19)15-10-11-15/h1-9,12-13,15H,10-11H2.
What are the key properties of 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 445.93 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).