[1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate

C33H24N2O3S — CID 23999916

About [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate

[1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate (PubChem CID 23999916) has the molecular formula C33H24N2O3S and a molecular weight of 528.63 g/mol. Its IUPAC name is [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
• PubChem CID: 23999916
• Molecular Formula: C33H24N2O3S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.15
• IUPAC Name: [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
• SMILES: CC(OC(=O)c1cccc2cccc(-c3nc4ccccc4s3)c12)C(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H24N2O3S/c1-22(32(36)35(24-14-4-2-5-15-24)25-16-6-3-7-17-25)38-33(37)27-19-11-13-23-12-10-18-26(30(23)27)31-34-28-20-8-9-21-29(28)39-31/h2-22H,1H3
• InChIKey: YSEIWBZLUSNYKB-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

The IUPAC name of [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate (CID 23999916) is [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate.

What is the SMILES notation for [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

The canonical SMILES for [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate is CC(OC(=O)c1cccc2cccc(-c3nc4ccccc4s3)c12)C(=O)N(c1ccccc1)c1ccccc1.

What is the InChIKey of [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

The InChIKey is YSEIWBZLUSNYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O3S/c1-22(32(36)35(24-14-4-2-5-15-24)25-16-6-3-7-17-25)38-33(37)27-19-11-13-23-12-10-18-26(30(23)27)31-34-28-20-8-9-21-29(28)39-31/h2-22H,1H3.

What are the key properties of [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

[1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 23999916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).