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

C26H20ClN3O2S — CID 53095487

IUPAC2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(/C=C/c4ccccc4Cl)n3)ccc21
InChIInChI=1S/C26H20ClN3O2S/c1-2-15-30-21-13-11-18(16-23(21)33-22-10-6-4-8-19(22)26(30)31)25-28-24(32-29-25)14-12-17-7-3-5-9-20(17)27/h3-14,16H,2,15H2,1H3/b14-12+
InChIKeyZSMNDXAFIOOPTD-WYMLVPIESA-N
MW473.99 g/mol
LogP7.08
Rot. Bonds5

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

2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095487) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095487
Molecular FormulaC26H20ClN3O2S
Molecular Weight473.99 g/mol
Exact Mass473.10
IUPAC Name2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(/C=C/c4ccccc4Cl)n3)ccc21
InChIInChI=1S/C26H20ClN3O2S/c1-2-15-30-21-13-11-18(16-23(21)33-22-10-6-4-8-19(22)26(30)31)25-28-24(32-29-25)14-12-17-7-3-5-9-20(17)27/h3-14,16H,2,15H2,1H3/b14-12+
InChIKeyZSMNDXAFIOOPTD-WYMLVPIESA-N
XLogP7.08
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (CID 53095487) is 2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is CCCN1C(=O)c2ccccc2Sc2cc(-c3noc(/C=C/c4ccccc4Cl)n3)ccc21.
What is the InChIKey of 2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is ZSMNDXAFIOOPTD-WYMLVPIESA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c1-2-15-30-21-13-11-18(16-23(21)33-22-10-6-4-8-19(22)26(30)31)25-28-24(32-29-25)14-12-17-7-3-5-9-20(17)27/h3-14,16H,2,15H2,1H3/b14-12+.
What are the key properties of 2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 473.99 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).