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

C18H12FN3O3S — CID 118373510

IUPAC2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cnco1)c1cc2c(cc1F)Sc1ccccc1C(=O)N2
InChIInChI=1S/C18H12FN3O3S/c19-13-6-16-14(22-18(24)11-3-1-2-4-15(11)26-16)5-12(13)17(23)21-8-10-7-20-9-25-10/h1-7,9H,8H2,(H,21,23)(H,22,24)
InChIKeySBELIANRMBUPHQ-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.46
Rot. Bonds3

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

2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373510) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373510
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cnco1)c1cc2c(cc1F)Sc1ccccc1C(=O)N2
InChIInChI=1S/C18H12FN3O3S/c19-13-6-16-14(22-18(24)11-3-1-2-4-15(11)26-16)5-12(13)17(23)21-8-10-7-20-9-25-10/h1-7,9H,8H2,(H,21,23)(H,22,24)
InChIKeySBELIANRMBUPHQ-UHFFFAOYSA-N
XLogP3.46
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373510) is 2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cnco1)c1cc2c(cc1F)Sc1ccccc1C(=O)N2.
What is the InChIKey of 2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SBELIANRMBUPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c19-13-6-16-14(22-18(24)11-3-1-2-4-15(11)26-16)5-12(13)17(23)21-8-10-7-20-9-25-10/h1-7,9H,8H2,(H,21,23)(H,22,24).
What are the key properties of 2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 369.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).