2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one

C23H16FN3O2S — CID 53095423

IUPAC2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C)no2)cc1F
InChIInChI=1S/C23H16FN3O2S/c1-13-7-8-15(11-17(13)24)22-25-21(26-29-22)14-9-10-18-20(12-14)30-19-6-4-3-5-16(19)23(28)27(18)2/h3-12H,1-2H3
InChIKeyMZFYBMNCQCDXJD-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.59
Rot. Bonds2

About 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one

2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095423) has the molecular formula C23H16FN3O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095423
Molecular FormulaC23H16FN3O2S
Molecular Weight417.47 g/mol
Exact Mass417.09
IUPAC Name2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C)no2)cc1F
InChIInChI=1S/C23H16FN3O2S/c1-13-7-8-15(11-17(13)24)22-25-21(26-29-22)14-9-10-18-20(12-14)30-19-6-4-3-5-16(19)23(28)27(18)2/h3-12H,1-2H3
InChIKeyMZFYBMNCQCDXJD-UHFFFAOYSA-N
XLogP5.59
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one (CID 53095423) is 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one is Cc1ccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C)no2)cc1F.
What is the InChIKey of 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is MZFYBMNCQCDXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2S/c1-13-7-8-15(11-17(13)24)22-25-21(26-29-22)14-9-10-18-20(12-14)30-19-6-4-3-5-16(19)23(28)27(18)2/h3-12H,1-2H3.
What are the key properties of 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 417.47 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).