8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C23H14FN3O3S — CID 118373552

IUPAC8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1ncc(-c2ccccc2)o1)c1ccc2c(c1)NC(=O)c1cc(F)ccc1S2
InChIInChI=1S/C23H14FN3O3S/c24-15-7-9-19-16(11-15)22(29)26-17-10-14(6-8-20(17)31-19)21(28)27-23-25-12-18(30-23)13-4-2-1-3-5-13/h1-12H,(H,26,29)(H,25,27,28)
InChIKeyTYLUVKXORMIVDC-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.45
Rot. Bonds3

About 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373552) has the molecular formula C23H14FN3O3S and a molecular weight of 431.45 g/mol. Its IUPAC name is 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373552
Molecular FormulaC23H14FN3O3S
Molecular Weight431.45 g/mol
Exact Mass431.07
IUPAC Name8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1ncc(-c2ccccc2)o1)c1ccc2c(c1)NC(=O)c1cc(F)ccc1S2
InChIInChI=1S/C23H14FN3O3S/c24-15-7-9-19-16(11-15)22(29)26-17-10-14(6-8-20(17)31-19)21(28)27-23-25-12-18(30-23)13-4-2-1-3-5-13/h1-12H,(H,26,29)(H,25,27,28)
InChIKeyTYLUVKXORMIVDC-UHFFFAOYSA-N
XLogP5.45
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373552) is 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(Nc1ncc(-c2ccccc2)o1)c1ccc2c(c1)NC(=O)c1cc(F)ccc1S2.
What is the InChIKey of 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is TYLUVKXORMIVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O3S/c24-15-7-9-19-16(11-15)22(29)26-17-10-14(6-8-20(17)31-19)21(28)27-23-25-12-18(30-23)13-4-2-1-3-5-13/h1-12H,(H,26,29)(H,25,27,28).
What are the key properties of 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).