5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid

C23H10F2N2O4S — CID 58744954

About 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid

5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid (PubChem CID 58744954) has the molecular formula C23H10F2N2O4S and a molecular weight of 448.41 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
• PubChem CID: 58744954
• Molecular Formula: C23H10F2N2O4S
• Molecular Weight: 448.41 g/mol
• Exact Mass: 448.03
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
• SMILES: O=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc(-c3nc4ccccc4s3)ccc1-2
• InChI: InChI=1S/C23H10F2N2O4S/c24-13-8-11-19-21(18(13)25)31-16-7-10(22-26-14-3-1-2-4-17(14)32-22)5-6-15(16)27(19)9-12(20(11)28)23(29)30/h1-9H,(H,29,30)
• InChIKey: MBQGDDRFXJBDLE-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid (CID 58744954) is 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid is O=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc(-c3nc4ccccc4s3)ccc1-2.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?

The InChIKey is MBQGDDRFXJBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10F2N2O4S/c24-13-8-11-19-21(18(13)25)31-16-7-10(22-26-14-3-1-2-4-17(14)32-22)5-6-15(16)27(19)9-12(20(11)28)23(29)30/h1-9H,(H,29,30).

What are the key properties of 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?

5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid has a molecular weight of 448.41 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid is sourced from PubChem (CID 58744954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).