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

C19H14FN3O3S — CID 118373218

IUPAC7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cnco1)c1ccc2c(c1)NC(=O)c1c(F)cccc1S2
InChIInChI=1S/C19H14FN3O3S/c20-13-2-1-3-16-17(13)19(25)23-14-8-11(4-5-15(14)27-16)18(24)22-7-6-12-9-21-10-26-12/h1-5,8-10H,6-7H2,(H,22,24)(H,23,25)
InChIKeyLTAPOOCJHHTQJI-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.50
Rot. Bonds4

About 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373218) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373218
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cnco1)c1ccc2c(c1)NC(=O)c1c(F)cccc1S2
InChIInChI=1S/C19H14FN3O3S/c20-13-2-1-3-16-17(13)19(25)23-14-8-11(4-5-15(14)27-16)18(24)22-7-6-12-9-21-10-26-12/h1-5,8-10H,6-7H2,(H,22,24)(H,23,25)
InChIKeyLTAPOOCJHHTQJI-UHFFFAOYSA-N
XLogP3.50
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373218) is 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCc1cnco1)c1ccc2c(c1)NC(=O)c1c(F)cccc1S2.
What is the InChIKey of 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is LTAPOOCJHHTQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c20-13-2-1-3-16-17(13)19(25)23-14-8-11(4-5-15(14)27-16)18(24)22-7-6-12-9-21-10-26-12/h1-5,8-10H,6-7H2,(H,22,24)(H,23,25).
What are the key properties of 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).