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

C29H26ClN5O3S — CID 90682789

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

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 90682789) has the molecular formula C29H26ClN5O3S and a molecular weight of 560.08 g/mol. Its IUPAC name is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 90682789
• Molecular Formula: C29H26ClN5O3S
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.14
• IUPAC Name: ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(Cc2cccc(Cl)c2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
• InChI: InChI=1S/C29H26ClN5O3S/c1-2-38-28(37)22-18-35(17-19-6-5-7-20(30)16-19)27-21(26(22)36)10-11-25(32-27)33-12-14-34(15-13-33)29-31-23-8-3-4-9-24(23)39-29/h3-11,16,18H,2,12-15,17H2,1H3
• InChIKey: MIWLOURTWVQALI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 80.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	5.21
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-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 90682789) is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2cccc(Cl)c2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.

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

The InChIKey is MIWLOURTWVQALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3S/c1-2-38-28(37)22-18-35(17-19-6-5-7-20(30)16-19)27-21(26(22)36)10-11-25(32-27)33-12-14-34(15-13-33)29-31-23-8-3-4-9-24(23)39-29/h3-11,16,18H,2,12-15,17H2,1H3.

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

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 560.08 g/mol, XLogP of 5.21, 6 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-[(3-chlorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90682789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).