8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

C25H24FN5O6S — CID 135878198

About 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (PubChem CID 135878198) has the molecular formula C25H24FN5O6S and a molecular weight of 541.56 g/mol. Its IUPAC name is 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.

Molecular Properties

• Compound Name: 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
• PubChem CID: 135878198
• Molecular Formula: C25H24FN5O6S
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.14
• IUPAC Name: 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
• SMILES: Nc1c(F)c(NCC/N=C2\NS(=O)(=O)c3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2
• InChI: InChI=1S/C25H24FN5O6S/c26-17-18(27)16-20-22(37-12-25(7-3-4-8-25)31(20)11-14(21(16)32)24(33)34)19(17)28-9-10-29-23-13-5-1-2-6-15(13)38(35,36)30-23/h1-2,5-6,11,28H,3-4,7-10,12,27H2,(H,29,30)(H,33,34)
• InChIKey: LBXICODAWOXJSS-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 165.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

The IUPAC name of 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (CID 135878198) is 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.

What is the SMILES notation for 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

The canonical SMILES for 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is Nc1c(F)c(NCC/N=C2\NS(=O)(=O)c3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2.

What is the InChIKey of 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

The InChIKey is LBXICODAWOXJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O6S/c26-17-18(27)16-20-22(37-12-25(7-3-4-8-25)31(20)11-14(21(16)32)24(33)34)19(17)28-9-10-29-23-13-5-1-2-6-15(13)38(35,36)30-23/h1-2,5-6,11,28H,3-4,7-10,12,27H2,(H,29,30)(H,33,34).

What are the key properties of 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid has a molecular weight of 541.56 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is sourced from PubChem (CID 135878198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).