[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

C30H21N3O4S — CID 23734625

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 23734625) has the molecular formula C30H21N3O4S and a molecular weight of 519.58 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
• PubChem CID: 23734625
• Molecular Formula: C30H21N3O4S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.13
• IUPAC Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
• SMILES: COc1ccc2nc(NC(=O)COC(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)sc2c1
• InChI: InChI=1S/C30H21N3O4S/c1-36-19-13-14-25-27(15-19)38-30(32-25)33-28(34)17-37-29(35)23-16-26(31-24-12-5-4-10-22(23)24)21-11-6-8-18-7-2-3-9-20(18)21/h2-16H,17H2,1H3,(H,32,33,34)
• InChIKey: ZKEQDOMNMBESRD-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?

The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (CID 23734625) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?

The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is COc1ccc2nc(NC(=O)COC(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)sc2c1.

What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?

The InChIKey is ZKEQDOMNMBESRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4S/c1-36-19-13-14-25-27(15-19)38-30(32-25)33-28(34)17-37-29(35)23-16-26(31-24-12-5-4-10-22(23)24)21-11-6-8-18-7-2-3-9-20(18)21/h2-16H,17H2,1H3,(H,32,33,34).

What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 519.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 23734625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).