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

C17H10FN3O3S — CID 118373486

IUPAC8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1ncco1)c1ccc2c(c1)NC(=O)c1cc(F)ccc1S2
InChIInChI=1S/C17H10FN3O3S/c18-10-2-4-13-11(8-10)16(23)20-12-7-9(1-3-14(12)25-13)15(22)21-17-19-5-6-24-17/h1-8H,(H,20,23)(H,19,21,22)
InChIKeyJMKUGZBYPCEMCY-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.78
Rot. Bonds2

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

8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373486) has the molecular formula C17H10FN3O3S and a molecular weight of 355.35 g/mol. Its IUPAC name is 8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373486
Molecular FormulaC17H10FN3O3S
Molecular Weight355.35 g/mol
Exact Mass355.04
IUPAC Name8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1ncco1)c1ccc2c(c1)NC(=O)c1cc(F)ccc1S2
InChIInChI=1S/C17H10FN3O3S/c18-10-2-4-13-11(8-10)16(23)20-12-7-9(1-3-14(12)25-13)15(22)21-17-19-5-6-24-17/h1-8H,(H,20,23)(H,19,21,22)
InChIKeyJMKUGZBYPCEMCY-UHFFFAOYSA-N
XLogP3.78
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373215
7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373218
10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373230
10-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373329
2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373331
8-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373406
9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373501
2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373510
8-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373535
8-fluoro-6-oxo-N-(5-phenyl-1,3-oxazol-2-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373552
2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373566
9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373600

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373486) is 8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(Nc1ncco1)c1ccc2c(c1)NC(=O)c1cc(F)ccc1S2.
What is the InChIKey of 8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JMKUGZBYPCEMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3O3S/c18-10-2-4-13-11(8-10)16(23)20-12-7-9(1-3-14(12)25-13)15(22)21-17-19-5-6-24-17/h1-8H,(H,20,23)(H,19,21,22).
What are the key properties of 8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 355.35 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).