sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

C24H18FN4NaO4S — CID 139817835

About sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (PubChem CID 139817835) has the molecular formula C24H18FN4NaO4S and a molecular weight of 500.49 g/mol. Its IUPAC name is sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
• PubChem CID: 139817835
• Molecular Formula: C24H18FN4NaO4S
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.09
• IUPAC Name: sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
• SMILES: C=C1COc2c(N3CCN(c4nc5ccccc5s4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[Na+]
• InChI: InChI=1S/C24H19FN4O4S.Na/c1-13-12-33-22-19-14(21(30)15(23(31)32)11-29(13)19)10-16(25)20(22)27-6-8-28(9-7-27)24-26-17-4-2-3-5-18(17)34-24;/h2-5,10-11H,1,6-9,12H2,(H,31,32);/q;+1/p-1
• InChIKey: MQOXPUYZQTWJAJ-UHFFFAOYSA-M
• XLogP: -0.69
• TPSA: 90.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The IUPAC name of sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (CID 139817835) is sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

What is the SMILES notation for sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The canonical SMILES for sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is C=C1COc2c(N3CCN(c4nc5ccccc5s4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[Na+].

What is the InChIKey of sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The InChIKey is MQOXPUYZQTWJAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19FN4O4S.Na/c1-13-12-33-22-19-14(21(30)15(23(31)32)11-29(13)19)10-16(25)20(22)27-6-8-28(9-7-27)24-26-17-4-2-3-5-18(17)34-24;/h2-5,10-11H,1,6-9,12H2,(H,31,32);/q;+1/p-1.

What are the key properties of sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate has a molecular weight of 500.49 g/mol, XLogP of -0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is sourced from PubChem (CID 139817835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).