tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate

C28H35N3O2S — CID 22678210

About tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate

tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate (PubChem CID 22678210) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate
• PubChem CID: 22678210
• Molecular Formula: C28H35N3O2S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.24
• IUPAC Name: tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate
• SMILES: CC(C)(C)OC(=O)/C=C(/CCCCCCc1ccc2c(n1)NCCC2)c1nc2ccccc2s1
• InChI: InChI=1S/C28H35N3O2S/c1-28(2,3)33-25(32)19-21(27-31-23-14-8-9-15-24(23)34-27)11-6-4-5-7-13-22-17-16-20-12-10-18-29-26(20)30-22/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,29,30)/b21-19-
• InChIKey: DFHISZKXZDMCKV-VZCXRCSSSA-N
• XLogP: 6.97
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate?

The IUPAC name of tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate (CID 22678210) is tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate.

What is the SMILES notation for tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate?

The canonical SMILES for tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate is CC(C)(C)OC(=O)/C=C(/CCCCCCc1ccc2c(n1)NCCC2)c1nc2ccccc2s1.

What is the InChIKey of tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate?

The InChIKey is DFHISZKXZDMCKV-VZCXRCSSSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-28(2,3)33-25(32)19-21(27-31-23-14-8-9-15-24(23)34-27)11-6-4-5-7-13-22-17-16-20-12-10-18-29-26(20)30-22/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,29,30)/b21-19-.

What are the key properties of tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate?

tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate has a molecular weight of 477.67 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (Z)-3-(1,3-benzothiazol-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-2-enoate is sourced from PubChem (CID 22678210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).