ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate

C30H28ClN5O3S — CID 90682813

About ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 90682813) has the molecular formula C30H28ClN5O3S and a molecular weight of 574.11 g/mol. Its IUPAC name is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 90682813
• Molecular Formula: C30H28ClN5O3S
• Molecular Weight: 574.11 g/mol
• Exact Mass: 573.16
• IUPAC Name: ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(CCc2ccc(Cl)cc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
• InChI: InChI=1S/C30H28ClN5O3S/c1-2-39-29(38)23-19-36(14-13-20-7-9-21(31)10-8-20)28-22(27(23)37)11-12-26(33-28)34-15-17-35(18-16-34)30-32-24-5-3-4-6-25(24)40-30/h3-12,19H,2,13-18H2,1H3
• InChIKey: CXGFWJDAVTXKGE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 80.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.11
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 90682813) is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(CCc2ccc(Cl)cc2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.

What is the InChIKey of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is CXGFWJDAVTXKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3S/c1-2-39-29(38)23-19-36(14-13-20-7-9-21(31)10-8-20)28-22(27(23)37)11-12-26(33-28)34-15-17-35(18-16-34)30-32-24-5-3-4-6-25(24)40-30/h3-12,19H,2,13-18H2,1H3.

What are the key properties of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 574.11 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[2-(4-chlorophenyl)ethyl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90682813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).